/* Automatically generated file. Do not edit. * Format: ANSI C source code * Creator: McXtrace * Instrument: Test_Sqw.instr (Test_Sqw) * Date: Tue Apr 7 01:10:38 2026 * File: ./Test_Sqw.c * CFLAGS= */ #ifndef WIN32 # ifndef OPENACC # define _GNU_SOURCE # endif # define _POSIX_C_SOURCE 200809L #endif /* In case of cl.exe on Windows, supppress warnings about #pragma acc */ #ifdef _MSC_EXTENSIONS #pragma warning(disable: 4068) #endif #define MCCODE_STRING " 3.99.99, git" #define FLAVOR "mcxtrace" #define FLAVOR_UPPER "MCXTRACE" #define MC_USE_DEFAULT_MAIN #define MC_TRACE_ENABLED #include #include typedef double MCNUM; typedef struct {MCNUM x, y, z;} Coords; typedef MCNUM Rotation[3][3]; #define MCCODE_BASE_TYPES /* available random number generators */ #define _RNG_ALG_MT 1 #define _RNG_ALG_KISS 2 /* selection of random number generator */ #ifndef RNG_ALG # define RNG_ALG _RNG_ALG_KISS #endif #if RNG_ALG == _RNG_ALG_MT // MT #define randstate_t uint32_t #elif RNG_ALG == _RNG_ALG_KISS // KISS #define randstate_t uint64_t #endif #ifndef MC_NUSERVAR #define MC_NUSERVAR 10 #endif /* Particle JUMP control logic */ struct particle_logic_struct { int dummy; }; struct _struct_particle { double x,y,z; /* position [m] */ double kx,ky,kz; /* wave-vector */ double phi, Ex,Ey,Ez; /* phase and electrical field */ int allow_backprop; /* allow backprop */ /* Generic Temporaries: */ /* May be used internally by components e.g. for special */ /* return-values from functions used in trace, thusreturned via */ /* particle struct. (Example: Wolter Conics from McStas, silicon slabs.) */ double _mctmp_a; /* temp a */ double _mctmp_b; /* temp b */ double _mctmp_c; /* temp c */ randstate_t randstate[7]; double t, p; /* time, event weight */ long long _uid; /* Unique event ID */ long _index; /* component index where to send this event */ long _absorbed; /* flag set to TRUE when this event is to be removed/ignored */ long _scattered; /* flag set to TRUE when this event has interacted with the last component instance */ long _restore; /* set to true if neutron event must be restored */ long flag_nocoordschange; /* set to true if particle is jumping */ struct particle_logic_struct _logic; }; typedef struct _struct_particle _class_particle; _class_particle _particle_global_randnbuse_var; _class_particle* _particle = &_particle_global_randnbuse_var; #pragma acc routine _class_particle mcgenstate(void); #pragma acc routine _class_particle mcsetstate(double x, double y, double z, double kx, double ky, double kz, double phi, double t, double Ex, double Ey, double Ez, double p, int mcgravitation, void *mcMagnet, int mcallowbackprop); #pragma acc routine _class_particle mcgetstate(_class_particle mcphoton, double *x, double *y, double *z, double *kx, double *ky, double *kz, double *phi, double *t, double *Ex, double *Ey, double *Ez, double *p); extern int mcgravitation; /* flag to enable gravitation */ #pragma acc declare create ( mcgravitation ) _class_particle mcgenstate(void) { _class_particle particle = mcsetstate(0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, mcgravitation, NULL, 0); return(particle); } /*Generated user variable handlers:*/ #pragma acc routine double particle_getvar(_class_particle *p, char *name, int *suc); #ifdef OPENACC #pragma acc routine int str_comp(char *str1, char *str2); #endif double particle_getvar(_class_particle *p, char *name, int *suc){ #ifndef OPENACC #define str_comp strcmp #endif int s=1; double rval=0; if(!str_comp("x",name)){rval=p->x;s=0;} if(!str_comp("y",name)){rval=p->y;s=0;} if(!str_comp("z",name)){rval=p->z;s=0;} if(!str_comp("phi",name)){rval=p->phi;s=0;} if(!str_comp("kx",name)){rval=p->kx;s=0;} if(!str_comp("ky",name)){rval=p->ky;s=0;} if(!str_comp("kz",name)){rval=p->kz;s=0;} if(!str_comp("Ex",name)){rval=p->Ex;s=0;} if(!str_comp("Ey",name)){rval=p->Ey;s=0;} if(!str_comp("Ez",name)){rval=p->Ez;s=0;} if(!str_comp("t",name)){rval=p->t;s=0;} if(!str_comp("p",name)){rval=p->p;s=0;} if(!str_comp("_mctmp_a",name)){rval=p->_mctmp_a;s=0;} if(!str_comp("_mctmp_b",name)){rval=p->_mctmp_b;s=0;} if(!str_comp("_mctmp_c",name)){rval=p->_mctmp_c;s=0;} if (suc!=0x0) {*suc=s;} return rval; } #pragma acc routine void* particle_getvar_void(_class_particle *p, char *name, int *suc); #ifdef OPENACC #pragma acc routine int str_comp(char *str1, char *str2); #endif void* particle_getvar_void(_class_particle *p, char *name, int *suc){ #ifndef OPENACC #define str_comp strcmp #endif int s=1; void* rval=0; if(!str_comp("x",name)) {rval=(void*)&(p->x); s=0;} if(!str_comp("y",name)) {rval=(void*)&(p->y); s=0;} if(!str_comp("z",name)) {rval=(void*)&(p->z); s=0;} if(!str_comp("kx",name)){rval=(void*)&(p->kx);s=0;} if(!str_comp("ky",name)){rval=(void*)&(p->ky);s=0;} if(!str_comp("kz",name)){rval=(void*)&(p->kz);s=0;} if(!str_comp("Ex",name)){rval=(void*)&(p->Ex);s=0;} if(!str_comp("Ey",name)){rval=(void*)&(p->Ey);s=0;} if(!str_comp("Ez",name)){rval=(void*)&(p->Ez);s=0;} if(!str_comp("phi",name)){rval=(void*)&(p->phi);s=0;} if(!str_comp("t",name)) {rval=(void*)&(p->t); s=0;} if(!str_comp("p",name)) {rval=(void*)&(p->p); s=0;} if (suc!=0x0) {*suc=s;} return rval; } #pragma acc routine int particle_setvar_void(_class_particle *, char *, void*); int particle_setvar_void(_class_particle *p, char *name, void* value){ #ifndef OPENACC #define str_comp strcmp #endif int rval=1; if(!str_comp("x",name)) {memcpy(&(p->x), value, sizeof(double)); rval=0;} if(!str_comp("y",name)) {memcpy(&(p->y), value, sizeof(double)); rval=0;} if(!str_comp("z",name)) {memcpy(&(p->z), value, sizeof(double)); rval=0;} if(!str_comp("kx",name)){memcpy(&(p->kx), value, sizeof(double)); rval=0;} if(!str_comp("ky",name)){memcpy(&(p->ky), value, sizeof(double)); rval=0;} if(!str_comp("kz",name)){memcpy(&(p->kz), value, sizeof(double)); rval=0;} if(!str_comp("Ex",name)){memcpy(&(p->Ex), value, sizeof(double)); rval=0;} if(!str_comp("Ey",name)){memcpy(&(p->Ey), value, sizeof(double)); rval=0;} if(!str_comp("Ez",name)){memcpy(&(p->Ez), value, sizeof(double)); rval=0;} if(!str_comp("phi",name)){memcpy(&(p->phi), value, sizeof(double)); rval=0;} if(!str_comp("p",name)) {memcpy(&(p->p), value, sizeof(double)); rval=0;} if(!str_comp("t",name)) {memcpy(&(p->t), value, sizeof(double)); rval=0;} return rval; } #pragma acc routine int particle_setvar_void_array(_class_particle *, char *, void*, int); int particle_setvar_void_array(_class_particle *p, char *name, void* value, int elements){ #ifndef OPENACC #define str_comp strcmp #endif int rval=1; return rval; } #pragma acc routine void particle_restore(_class_particle *p, _class_particle *p0); void particle_restore(_class_particle *p, _class_particle *p0) { p->x = p0->x; p->y = p0->y; p->z = p0->z; p->kx = p0->kx; p->ky = p0->ky; p->kz = p0->kz; p->Ex = p0->Ex; p->Ey = p0->Ey; p->Ez = p0->Ez; p->t = p0->t; p->p = p0->p; p->phi = p0->phi; p->_absorbed=0; p->_restore=0; } #pragma acc routine double particle_getuservar_byid(_class_particle *p, int id, int *suc){ int s=1; double rval=0; switch(id){ } if (suc!=0x0) {*suc=s;} return rval; } #pragma acc routine void particle_uservar_init(_class_particle *p){ } #define MC_EMBEDDED_RUNTIME /* embedding file "mccode-r.h" */ /******************************************************************************* * * McCode, neutron/xray ray-tracing package * Copyright (C) 1997-2009, All rights reserved * Risoe National Laboratory, Roskilde, Denmark * Institut Laue Langevin, Grenoble, France * * Runtime: share/mccode-r.h * * %Identification * Written by: KN * Date: Aug 29, 1997 * Release: mcxtrace 3.99.99 * Version: $Revision$ * * Runtime system header for McStas/McXtrace. * * In order to use this library as an external library, the following variables * and macros must be declared (see details in the code) * * struct mcinputtable_struct mcinputtable[]; * int numipar; * metadata_table_t metadata_table[]; * int num_metadata; * char instrument_name[], instrument_source[]; * int traceenabled, defaultmain; * extern MCNUM mccomp_storein[]; * extern MCNUM mcAbsorbProp[]; * extern MCNUM mcScattered; * #define MCCODE_STRING "the McStas/McXtrace version" * * Usage: Automatically embbeded in the c code. * * $Id$ * *******************************************************************************/ #ifndef MCCODE_R_H #define MCCODE_R_H "$Revision$" #include #include #include #include #include #include #include #ifndef _MSC_EXTENSIONS #include #endif #include #include #include #ifdef OPENACC #include #ifndef GCCOFFLOAD #include #else #include #endif #pragma acc routine int noprintf(); #pragma acc routine size_t str_len(const char *s); #else #include #endif /* In case of gcc / clang, ensure to use the built-in isnan/isinf functions */ #if defined(__GNUC__) || defined(__clang__) # ifdef isnan # undef isnan # endif # ifdef isinf # undef isinf # endif # define isnan(x) __builtin_isnan(x) # define isinf(x) __builtin_isinf(x) #endif #ifdef _MSC_EXTENSIONS #ifndef _TIMES_H #define _TIMES_H #if defined(WIN32) || defined(_WIN32) #include #include #include int gettimeofday(struct timeval* t,void* timezone); #define __need_clock_t #include /* Structure describing CPU time used by a process and its children. */ struct tms { clock_t tms_utime; /* User CPU time. */ clock_t tms_stime; /* System CPU time. */ clock_t tms_cutime; /* User CPU time of dead children. */ clock_t tms_cstime; /* System CPU time of dead children. */ }; /* Store the CPU time used by this process and all its dead children (and their dead children) in BUFFER. Return the elapsed real time, or (clock_t) -1 for errors. All times are in CLK_TCKths of a second. */ clock_t times (struct tms *__buffer); typedef long long suseconds_t ; int gettimeofday(struct timeval* t,void* timezone) { struct _timeb timebuffer; _ftime( &timebuffer ); t->tv_sec=timebuffer.time; t->tv_usec=1000*timebuffer.millitm; return 0; } clock_t times (struct tms *__buffer) { __buffer->tms_utime = clock(); __buffer->tms_stime = 0; __buffer->tms_cstime = 0; __buffer->tms_cutime = 0; return __buffer->tms_utime; } #endif #endif #endif /* If the runtime is embedded in the simulation program, some definitions can be made static. */ #ifdef MC_EMBEDDED_RUNTIME # define mcstatic #else # define mcstatic #endif #ifdef __dest_os # if (__dest_os == __mac_os) # define MAC # endif #endif #ifdef __FreeBSD__ # define NEED_STAT_H #endif #if defined(__APPLE__) && defined(__GNUC__) # define NEED_STAT_H #endif #if defined(WIN32) || defined(_WIN32) # define NEED_STAT_H # define NEED_TYPES_H #endif #ifdef NEED_STAT_H # include #endif #ifdef NEED_TYPES_H # include #endif #ifndef MC_PATHSEP_C #if defined(WIN32) || defined(_WIN32) # define MC_PATHSEP_C '\\' # define MC_PATHSEP_S "\\" # else /* !WIN32 */ # define MC_PATHSEP_C '/' # define MC_PATHSEP_S "/" # endif /* !WIN32 */ #endif /* MC_PATHSEP_C */ #if defined(WIN32) || defined(_WIN32) #if defined _MSC_VER #include #elif defined __GNUC__ #include #include #include #endif #define mkdir(a,b) mkdir(a) #define getpid() _getpid() #endif /* the version string is replaced when building distribution with mkdist */ #ifndef MCCODE_STRING # define MCCODE_STRING " 3.99.99, git" #endif #ifndef MCCODE_DATE # define MCCODE_DATE "git" #endif #ifndef MCCODE_VERSION # define MCCODE_VERSION "3.99.99" #endif #ifndef __MCCODE_VERSION__ #define __MCCODE_VERSION__ 399099L #endif #ifndef MCCODE_NAME # define MCCODE_NAME "mcxtrace" #endif #ifndef MCCODE_PARTICLE # define MCCODE_PARTICLE "xray" #endif #ifndef MCCODE_PARTICLE_CODE # define MCCODE_PARTICLE_CODE 22 #endif #ifndef MCCODE_LIBENV # define MCCODE_LIBENV "MCXTRACE" #endif #ifndef FLAVOR_UPPER # define FLAVOR_UPPER MCCODE_NAME #endif #ifdef MC_PORTABLE # ifndef NOSIGNALS # define NOSIGNALS 1 # endif #endif #ifdef MAC # ifndef NOSIGNALS # define NOSIGNALS 1 # endif #endif #if (USE_MPI == 0) # undef USE_MPI #endif #ifdef USE_MPI /* default is to disable signals with MPI, as MPICH uses them to communicate */ # ifndef NOSIGNALS # define NOSIGNALS 1 # endif #endif #ifdef OPENACC /* default is to disable signals with PGI/OpenACC */ # ifndef NOSIGNALS # define NOSIGNALS 1 # endif #endif #ifndef OPENACC # ifndef USE_OFF /* default is to enable OFF when not using PGI/OpenACC */ # define USE_OFF # endif # ifndef CPUFUNNEL /* allow to enable FUNNEL-mode on CPU */ # ifdef FUNNEL /* by default disable FUNNEL-mode when not using PGI/OpenACC */ # undef FUNNEL # endif # endif #endif #if (NOSIGNALS == 0) # undef NOSIGNALS #endif /** Header information for metadata-r.c ----------------------------------------------------------------------------- */ struct metadata_table_struct { /* stores metadata strings from components */ char * source; // component name which provided the metadata char * name; // the name of the metadata char * type; // the MIME type of the metadata (free form, valid identifier) char * value; // the metadata string contents }; typedef struct metadata_table_struct metadata_table_t; char * metadata_table_key_component(char* key); char * metadata_table_key_literal(char * key); int metadata_table_defined(int, metadata_table_t *, char *); char * metadata_table_name(int, metadata_table_t *, char *); char * metadata_table_type(int, metadata_table_t *, char *); char * metadata_table_literal(int, metadata_table_t *, char *); void metadata_table_print_all_keys(int no, metadata_table_t * tab); int metadata_table_print_all_components(int no, metadata_table_t * tab); int metadata_table_print_component_keys(int no, metadata_table_t * tab, char * key); /* -------------------------------------------------------------------------- Header information for metadata-r.c --- */ /* Note: the enum instr_formal_types definition MUST be kept synchronized with the one in mccode.h and with the instr_formal_type_names array in cogen.c. */ enum instr_formal_types { instr_type_int, instr_type_string, instr_type_char, instr_type_vector, instr_type_double }; struct mcinputtable_struct { /* defines instrument parameters */ char *name; /* name of parameter */ void *par; /* pointer to instrument parameter (variable) */ enum instr_formal_types type; char *val; /* default value */ char *unit; /* expected unit for parameter; informational only */ }; #ifndef MCCODE_BASE_TYPES typedef double MCNUM; typedef struct {MCNUM x, y, z;} Coords; typedef MCNUM Rotation[3][3]; #endif /* the following variables are defined in the McStas generated C code but should be defined externally in case of independent library usage */ #ifndef DANSE extern struct mcinputtable_struct mcinputtable[]; /* list of instrument parameters */ extern int numipar; /* number of instrument parameters */ extern metadata_table_t metadata_table[]; /* list of component-defined string metadata */ extern int num_metadata; /* number of component-defined string metadata */ extern char instrument_name[], instrument_source[]; /* instrument name and filename */ extern char *instrument_exe; /* executable path = argv[0] or NULL */ extern char instrument_code[]; /* contains the initial 'instr' file */ #ifndef MC_ANCIENT_COMPATIBILITY extern int traceenabled, defaultmain; #endif #endif /* Useful macros ============================================================ */ /* SECTION: Dynamic Arrays */ typedef int* IArray1d; IArray1d create_iarr1d(int n); void destroy_iarr1d(IArray1d a); typedef int** IArray2d; IArray2d create_iarr2d(int nx, int ny); void destroy_iarr2d(IArray2d a); typedef int*** IArray3d; IArray3d create_iarr3d(int nx, int ny, int nz); void destroy_iarr3d(IArray3d a); typedef double* DArray1d; DArray1d create_darr1d(int n); void destroy_darr1d(DArray1d a); typedef double** DArray2d; DArray2d create_darr2d(int nx, int ny); void destroy_darr2d(DArray2d a); typedef double*** DArray3d; DArray3d create_darr3d(int nx, int ny, int nz); void destroy_darr3d(DArray3d a); /* MPI stuff */ #ifdef USE_MPI #include "mpi.h" #ifdef OMPI_MPI_H /* openmpi does not use signals: we may install our sighandler */ #ifndef OPENACC /* ... but only if we are not also running on GPU */ #undef NOSIGNALS #endif #endif /* * MPI_MASTER(i): * execution of i only on master node */ #define MPI_MASTER(statement) { \ if(mpi_node_rank == mpi_node_root)\ { statement; } \ } #ifndef MPI_REDUCE_BLOCKSIZE #define MPI_REDUCE_BLOCKSIZE 100000 #endif int mc_MPI_Sum(double* buf, long count); int mc_MPI_Send(void *sbuf, long count, MPI_Datatype dtype, int dest); int mc_MPI_Recv(void *rbuf, long count, MPI_Datatype dtype, int source); /* MPI_Finalize exits gracefully and should be preferred to MPI_Abort */ #define exit(code) do { \ MPI_Finalize(); \ exit(code); \ } while(0) #else /* !USE_MPI */ #define MPI_MASTER(instr) instr #endif /* USE_MPI */ #ifdef USE_MPI static int mpi_node_count; #endif #ifdef USE_THREADS /* user want threads */ #error Threading (USE_THREADS) support has been removed for very poor efficiency. Use MPI/SSH grid instead. #endif void mcset_ncount(unsigned long long count); /* wrapper to get mcncount */ #pragma acc routine unsigned long long int mcget_ncount(void); /* wrapper to set mcncount */ unsigned long long mcget_run_num(void); /* wrapper to get mcrun_num=0:mcncount-1 */ /* Following part is only embedded when not redundant with mccode.h ========= */ #ifndef MCCODE_H #ifndef NOSIGNALS #include char *mcsig_message; #define SIG_MESSAGE(msg) mcsig_message=(char *)(msg); #else #define SIG_MESSAGE(...) #endif /* !NOSIGNALS */ /* Useful macros and constants ============================================== */ #ifndef FLT_MAX #define FLT_MAX 3.40282347E+38F /* max decimal value of a "float" */ #endif #ifndef MIN #define MIN(a, b) (((a) < (b)) ? (a) : (b)) #endif #ifndef MAX #define MAX(a, b) (((a) > (b)) ? (a) : (b)) #endif #ifndef SQR #define SQR(x) ( (x) * (x) ) #endif #ifndef SIGN #define SIGN(x) (((x)>0.0)?(1):(-1)) #endif # ifndef M_E # define M_E 2.71828182845904523536 // e # endif # ifndef M_LOG2E # define M_LOG2E 1.44269504088896340736 // log2(e) # endif # ifndef M_LOG10E # define M_LOG10E 0.434294481903251827651 // log10(e) # endif # ifndef M_LN2 # define M_LN2 0.693147180559945309417 // ln(2) # endif # ifndef M_LN10 # define M_LN10 2.30258509299404568402 // ln(10) # endif # ifndef M_PI # define M_PI 3.14159265358979323846 // pi # endif # ifndef PI # define PI M_PI // pi - also used in some places # endif # ifndef M_PI_2 # define M_PI_2 1.57079632679489661923 // pi/2 # endif # ifndef M_PI_4 # define M_PI_4 0.785398163397448309616 // pi/4 # endif # ifndef M_1_PI # define M_1_PI 0.318309886183790671538 // 1/pi # endif # ifndef M_2_PI # define M_2_PI 0.636619772367581343076 // 2/pi # endif # ifndef M_2_SQRTPI # define M_2_SQRTPI 1.12837916709551257390 // 2/sqrt(pi) # endif # ifndef M_SQRT2 # define M_SQRT2 1.41421356237309504880 // sqrt(2) # endif # ifndef M_SQRT1_2 # define M_SQRT1_2 0.707106781186547524401 // 1/sqrt(2) # endif #define RAD2MIN ((180*60)/PI) #define MIN2RAD (PI/(180*60)) #define DEG2RAD (PI/180) #define RAD2DEG (180/PI) #define FWHM2RMS 0.424660900144 /* Convert between full-width-half-max and */ #define RMS2FWHM 2.35482004503 /* root-mean-square (standard deviation) */ #define HBAR 1.05457168e-34 /* [Js] h bar Planck constant CODATA 2002 */ #define MNEUTRON 1.67492728e-27 /* [kg] mass of neutron CODATA 2002 */ #define GRAVITY 9.81 /* [m/s^2] gravitational acceleration */ #define NA 6.02214179e23 /* [#atoms/g .mole] Avogadro's number*/ #define UNSET nan("0x6E6F74736574") int nans_match(double, double); int is_unset(double); int is_valid(double); int is_set(double); int all_unset(int n, ...); int all_set(int n, ...); int any_unset(int n, ...); int any_set(int n, ...); /* wrapper to get absolute and relative position of comp */ /* mccomp_posa and mccomp_posr are defined in McStas generated C code */ #define POS_A_COMP_INDEX(index) (instrument->_position_absolute[index]) #define POS_R_COMP_INDEX(index) (instrument->_position_relative[index]) /* setting parameters based COMP_GETPAR (returned as pointer) */ /* compname must be given as a string, type and par are symbols. */ #define COMP_GETPAR3(type, compname, par) \ &( ((_class_ ## type ##_parameters *) _getvar_parameters(compname))->par ) /* the body of this function depends on component instances, and is cogen'd */ void* _getvar_parameters(char* compname); int _getcomp_index(char* compname); /* Note: The two-stage approach to COMP_GETPAR is NOT redundant; without it, * after #define C sample, COMP_GETPAR(C,x) would refer to component C, not to * component sample. Such are the joys of ANSI C. * Anyway the usage of COMP_GETPAR requires that we use sometimes bare names... * NOTE: This can ONLY be used in instrument descriptions, not components. */ #define COMP_GETPAR2(comp, par) (_ ## comp ## _var._parameters.par) #define COMP_GETPAR(comp, par) COMP_GETPAR2(comp,par) #define INSTRUMENT_GETPAR(par) (_instrument_var._parameters.par) /* Current component name, index, position and orientation */ /* These macros work because, using class-based functions, "comp" is usually * the local variable of the active/current component. */ #define INDEX_CURRENT_COMP (_comp->_index) #define NAME_CURRENT_COMP (_comp->_name) #define TYPE_CURRENT_COMP (_comp->_type) #define POS_A_CURRENT_COMP (_comp->_position_absolute) #define POS_R_CURRENT_COMP (_comp->_position_relative) #define ROT_A_CURRENT_COMP (_comp->_rotation_absolute) #define ROT_R_CURRENT_COMP (_comp->_rotation_relative) #define NAME_INSTRUMENT (instrument->_name) /* MCDISPLAY/trace and debugging message sent to stdout */ #ifdef MC_TRACE_ENABLED #define DEBUG #endif #ifdef DEBUG #define DEBUG_INSTR() if(!mcdotrace); else { printf("INSTRUMENT:\n"); printf("Instrument '%s' (%s)\n", instrument_name, instrument_source); } #define DEBUG_COMPONENT(name,c,t) if(!mcdotrace); else {\ printf("COMPONENT: \"%s\"\n" \ "POS: %g, %g, %g, %g, %g, %g, %g, %g, %g, %g, %g, %g\n", \ name, c.x, c.y, c.z, t[0][0], t[0][1], t[0][2], \ t[1][0], t[1][1], t[1][2], t[2][0], t[2][1], t[2][2]); \ printf("Component %30s AT (%g,%g,%g)\n", name, c.x, c.y, c.z); } #define DEBUG_INSTR_END() if(!mcdotrace); else printf("INSTRUMENT END:\n"); #define DEBUG_ENTER() if(!mcdotrace); else printf("ENTER:\n"); #define DEBUG_COMP(c) if(!mcdotrace); else printf("COMP: \"%s\"\n", c); #define DEBUG_LEAVE() if(!mcdotrace); else printf("LEAVE:\n"); #define DEBUG_ABSORB() if(!mcdotrace); else printf("ABSORB:\n"); #else #define DEBUG_INSTR() #define DEBUG_COMPONENT(name,c,t) #define DEBUG_INSTR_END() #define DEBUG_ENTER() #define DEBUG_COMP(c) #define DEBUG_LEAVE() #define DEBUG_ABSORB() #endif // mcDEBUG_STATE and mcDEBUG_SCATTER are defined by mcstas-r.h and mcxtrace-r.h #ifdef TEST #define test_printf printf #else #define test_printf while(0) printf #endif /* send MCDISPLAY message to stdout to show gemoetry */ void mcdis_magnify(char *what); void mcdis_line(double x1, double y1, double z1, double x2, double y2, double z2); void mcdis_dashed_line(double x1, double y1, double z1, double x2, double y2, double z2, int n); void mcdis_multiline(int count, ...); void mcdis_rectangle(char* plane, double x, double y, double z, double width, double height); void mcdis_box(double x, double y, double z, double width, double height, double length, double thickness, double nx, double ny, double nz); void mcdis_circle(char *plane, double x, double y, double z, double r); void mcdis_Circle(double x, double y, double z, double r, double nx, double ny, double nz); void mcdis_cylinder( double x, double y, double z, double r, double height, double thickness, double nx, double ny, double nz); void mcdis_cone( double x, double y, double z, double r, double height, double nx, double ny, double nz); void mcdis_sphere(double x, double y, double z, double r); /* random number generation. ================================================ */ #if RNG_ALG == _RNG_ALG_MT // MT (currently not functional for GPU) # define MC_RAND_MAX ((uint32_t)0xffffffffUL) # define RANDSTATE_LEN 1 # define srandom(seed) mt_srandom_empty() # define random() mt_random() # define _random() mt_random() #elif RNG_ALG == _RNG_ALG_KISS // KISS # ifndef UINT64_MAX # define UINT64_MAX ((uint64_t)0xffffffffffffffffULL) # endif # define MC_RAND_MAX UINT64_MAX # define RANDSTATE_LEN 7 # define srandom(seed) kiss_srandom(_particle->randstate, seed) # define random() kiss_random(_particle->randstate) # define _random() kiss_random(state) #endif #pragma acc routine double _randnorm2(randstate_t* state); // Component writer interface #define randnorm() _randnorm2(_particle->randstate) // NOTE: can't use _randnorm on GPU #define rand01() _rand01(_particle->randstate) #define randpm1() _randpm1(_particle->randstate) #define rand0max(p1) _rand0max(p1, _particle->randstate) #define randminmax(p1, p2) _randminmax(p1, p2, _particle->randstate) #define randtriangle() _randtriangle(_particle->randstate) // Mersenne Twister rng uint32_t mt_random(void); void mt_srandom (uint32_t x); void mt_srandom_empty(); // KISS rng #pragma acc routine uint64_t *kiss_srandom(uint64_t state[7], uint64_t seed); #pragma acc routine uint64_t kiss_random(uint64_t state[7]); // Scrambler / hash function #pragma acc routine seq randstate_t _hash(randstate_t x); // internal RNG (transforms) interface #pragma acc routine double _rand01(randstate_t* state); #pragma acc routine double _randpm1(randstate_t* state); #pragma acc routine double _rand0max(double max, randstate_t* state); #pragma acc routine double _randminmax(double min, double max, randstate_t* state); #pragma acc routine double _randtriangle(randstate_t* state); #ifdef USE_OPENCL #include "opencl-lib.h" #include "opencl-lib.c" #endif #ifndef DANSE int init(void); int raytrace(_class_particle*); int save(FILE *); int finally(void); int display(void); #endif /* GPU related algorithms =================================================== */ /* * Divide-and-conquer strategy for parallel sort absorbed last. */ #ifdef FUNNEL long sort_absorb_last(_class_particle* particles, _class_particle* pbuffer, long len, long buffer_len, long flag_split, long* multiplier); #endif long sort_absorb_last_serial(_class_particle* particles, long len); /* simple vector algebra ==================================================== */ #define vec_prod(x, y, z, x1, y1, z1, x2, y2, z2) \ vec_prod_func(&x, &y, &z, x1, y1, z1, x2, y2, z2) #pragma acc routine seq mcstatic void vec_prod_func(double *x, double *y, double *z, double x1, double y1, double z1, double x2, double y2, double z2); #pragma acc routine seq mcstatic double scalar_prod( double x1, double y1, double z1, double x2, double y2, double z2); #pragma acc routine seq mcstatic void norm_func(double *x, double *y, double *z); #define NORM(x,y,z) norm_func(&x, &y, &z) #pragma acc routine seq void normal_vec(double *nx, double *ny, double *nz, double x, double y, double z); /** * Rotate the vector vx,vy,vz psi radians around the vector ax,ay,az * and put the result in x,y,z. */ #define rotate(x, y, z, vx, vy, vz, phi, ax, ay, az) \ do { \ double mcrt_tmpx = (ax), mcrt_tmpy = (ay), mcrt_tmpz = (az); \ double mcrt_vp, mcrt_vpx, mcrt_vpy, mcrt_vpz; \ double mcrt_vnx, mcrt_vny, mcrt_vnz, mcrt_vn1x, mcrt_vn1y, mcrt_vn1z; \ double mcrt_bx, mcrt_by, mcrt_bz; \ double mcrt_cos, mcrt_sin; \ NORM(mcrt_tmpx, mcrt_tmpy, mcrt_tmpz); \ mcrt_vp = scalar_prod((vx), (vy), (vz), mcrt_tmpx, mcrt_tmpy, mcrt_tmpz); \ mcrt_vpx = mcrt_vp*mcrt_tmpx; \ mcrt_vpy = mcrt_vp*mcrt_tmpy; \ mcrt_vpz = mcrt_vp*mcrt_tmpz; \ mcrt_vnx = (vx) - mcrt_vpx; \ mcrt_vny = (vy) - mcrt_vpy; \ mcrt_vnz = (vz) - mcrt_vpz; \ vec_prod(mcrt_bx, mcrt_by, mcrt_bz, \ mcrt_tmpx, mcrt_tmpy, mcrt_tmpz, mcrt_vnx, mcrt_vny, mcrt_vnz); \ mcrt_cos = cos((phi)); mcrt_sin = sin((phi)); \ mcrt_vn1x = mcrt_vnx*mcrt_cos + mcrt_bx*mcrt_sin; \ mcrt_vn1y = mcrt_vny*mcrt_cos + mcrt_by*mcrt_sin; \ mcrt_vn1z = mcrt_vnz*mcrt_cos + mcrt_bz*mcrt_sin; \ (x) = mcrt_vpx + mcrt_vn1x; \ (y) = mcrt_vpy + mcrt_vn1y; \ (z) = mcrt_vpz + mcrt_vn1z; \ } while(0) /** * Mirror (xyz) in the plane given by the point (rx,ry,rz) and normal (nx,ny,nz) * * TODO: This define is seemingly never used... */ #define mirror(x,y,z,rx,ry,rz,nx,ny,nz) \ do { \ double mcrt_tmpx= (nx), mcrt_tmpy = (ny), mcrt_tmpz = (nz); \ double mcrt_tmpt; \ NORM(mcrt_tmpx, mcrt_tmpy, mcrt_tmpz); \ mcrt_tmpt=scalar_prod((rx),(ry),(rz),mcrt_tmpx,mcrt_tmpy,mcrt_tmpz); \ (x) = rx -2 * mcrt_tmpt*mcrt_rmpx; \ (y) = ry -2 * mcrt_tmpt*mcrt_rmpy; \ (z) = rz -2 * mcrt_tmpt*mcrt_rmpz; \ } while (0) #pragma acc routine Coords coords_set(MCNUM x, MCNUM y, MCNUM z); #pragma acc routine Coords coords_get(Coords a, MCNUM *x, MCNUM *y, MCNUM *z); #pragma acc routine Coords coords_add(Coords a, Coords b); #pragma acc routine Coords coords_sub(Coords a, Coords b); #pragma acc routine Coords coords_neg(Coords a); #pragma acc routine Coords coords_scale(Coords b, double scale); #pragma acc routine double coords_sp(Coords a, Coords b); #pragma acc routine Coords coords_xp(Coords b, Coords c); #pragma acc routine double coords_len(Coords a); #pragma acc routine seq void coords_print(Coords a); #pragma acc routine seq mcstatic void coords_norm(Coords* c); #pragma acc routine seq void rot_set_rotation(Rotation t, double phx, double phy, double phz); #pragma acc routine seq int rot_test_identity(Rotation t); #pragma acc routine seq void rot_mul(Rotation t1, Rotation t2, Rotation t3); #pragma acc routine seq void rot_copy(Rotation dest, Rotation src); #pragma acc routine seq void rot_transpose(Rotation src, Rotation dst); #pragma acc routine seq Coords rot_apply(Rotation t, Coords a); #pragma acc routine seq void mccoordschange(Coords a, Rotation t, _class_particle *particle); #pragma acc routine seq void mccoordschange_polarisation(Rotation t, double *sx, double *sy, double *sz); double mcestimate_error(double N, double p1, double p2); void mcreadparams(void); /* this is now in mcstas-r.h and mcxtrace-r.h as the number of state parameters is no longer equal */ _class_particle mcgenstate(void); // trajectory/shape intersection routines #pragma acc routine seq int inside_rectangle(double, double, double, double); #pragma acc routine seq int box_intersect(double *dt_in, double *dt_out, double x, double y, double z, double vx, double vy, double vz, double dx, double dy, double dz); #pragma acc routine seq int cylinder_intersect(double *t0, double *t1, double x, double y, double z, double vx, double vy, double vz, double r, double h); #pragma acc routine seq int sphere_intersect(double *t0, double *t1, double x, double y, double z, double vx, double vy, double vz, double r); // second order equation roots #pragma acc routine seq int solve_2nd_order(double *t1, double *t2, double A, double B, double C); // random vector generation to shape // defines silently introducing _particle as the last argument #define randvec_target_circle(xo, yo, zo, solid_angle, xi, yi, zi, radius) \ _randvec_target_circle(xo, yo, zo, solid_angle, xi, yi, zi, radius, _particle) #define randvec_target_rect_angular(xo, yo, zo, solid_angle, xi, yi, zi, height, width, A) \ _randvec_target_rect_angular(xo, yo, zo, solid_angle, xi, yi, zi, height, width, A, _particle) #define randvec_target_rect_real(xo, yo, zo, solid_angle, xi, yi, zi, height, width, A, lx, ly, lz, order) \ _randvec_target_rect_real(xo, yo, zo, solid_angle, xi, yi, zi, height, width, A, lx, ly, lz, order, _particle) // defines forwarding to "inner" functions #define randvec_target_sphere randvec_target_circle #define randvec_target_rect(p0,p1,p2,p3,p4,p5,p6,p7,p8,p9) \ randvec_target_rect_real(p0,p1,p2,p3,p4,p5,p6,p7,p8,p9,0,0,0,1) // headers for randvec #pragma acc routine seq void _randvec_target_circle(double *xo, double *yo, double *zo, double *solid_angle, double xi, double yi, double zi, double radius, _class_particle* _particle); #pragma acc routine seq void _randvec_target_rect_angular(double *xo, double *yo, double *zo, double *solid_angle, double xi, double yi, double zi, double height, double width, Rotation A, _class_particle* _particle); #pragma acc routine seq void _randvec_target_rect_real(double *xo, double *yo, double *zo, double *solid_angle, double xi, double yi, double zi, double height, double width, Rotation A, double lx, double ly, double lz, int order, _class_particle* _particle); // this is the main() int mccode_main(int argc, char *argv[]); #endif /* !MCCODE_H */ #ifndef MCCODE_R_IO_H #define MCCODE_R_IO_H "$Revision$" #if (USE_NEXUS == 0) #undef USE_NEXUS #endif #ifndef CHAR_BUF_LENGTH #define CHAR_BUF_LENGTH 1024 #endif /* I/O section part ========================================================= */ /* ========================================================================== */ /* MCCODE_R_IO_C */ /* ========================================================================== */ /* main DETECTOR structure which stores most information to write to data files */ struct mcdetector_struct { char filename[CHAR_BUF_LENGTH]; /* file name of monitor */ double Position[3]; /* position of detector component*/ char position[CHAR_BUF_LENGTH]; /* position of detector component (string)*/ Rotation Rotation; /* position of detector component*/ char options[CHAR_BUF_LENGTH]; /* Monitor_nD style list-mode'options' (string)*/ char component[CHAR_BUF_LENGTH]; /* component instance name */ char nexuscomp[CHAR_BUF_LENGTH]; /* component naming in NeXus/HDF case */ char instrument[CHAR_BUF_LENGTH]; /* instrument name */ char type[CHAR_BUF_LENGTH]; /* data type, e.g. 0d, 1d, 2d, 3d */ char user[CHAR_BUF_LENGTH]; /* user name, e.g. HOME */ char date[CHAR_BUF_LENGTH]; /* date of simulation end/write time */ char title[CHAR_BUF_LENGTH]; /* title of detector */ char xlabel[CHAR_BUF_LENGTH]; /* X axis label */ char ylabel[CHAR_BUF_LENGTH]; /* Y axis label */ char zlabel[CHAR_BUF_LENGTH]; /* Z axis label */ char xvar[CHAR_BUF_LENGTH]; /* X variable name */ char yvar[CHAR_BUF_LENGTH]; /* Y variable name */ char zvar[CHAR_BUF_LENGTH]; /* Z variable name */ char ncount[CHAR_BUF_LENGTH]; /* number of events initially generated */ char limits[CHAR_BUF_LENGTH]; /* X Y Z limits, e.g. [xmin xmax ymin ymax zmin zmax] */ char variables[CHAR_BUF_LENGTH]; /* variables written into data block */ char statistics[CHAR_BUF_LENGTH]; /* center, mean and half width along axis */ char signal[CHAR_BUF_LENGTH]; /* min max and mean of signal (data block) */ char values[CHAR_BUF_LENGTH]; /* integrated values e.g. [I I_err N] */ double xmin,xmax; /* min max of axes */ double ymin,ymax; double zmin,zmax; double intensity; /* integrated values for data block */ double error; double events; double min; /* statistics for data block */ double max; double mean; double centerX; /* statistics for axes */ double halfwidthX; double centerY; double halfwidthY; int rank; /* dimensionaly of monitor, e.g. 0 1 2 3 */ char istransposed; /* flag to transpose matrix for some formats */ long m,n,p; /* dimensions of data block and along axes */ long date_l; /* same as date, but in sec since 1970 */ double *p0, *p1, *p2; /* pointers to saved data, NULL when freed */ char format[CHAR_BUF_LENGTH]; /* format for file generation */ }; typedef struct mcdetector_struct MCDETECTOR; static char *dirname = NULL; /* name of output directory */ static char *siminfo_name = "mccode"; /* default output sim file name */ char *mcformat = NULL; /* NULL (default) or a specific format */ /* file I/O definitions and function prototypes */ #ifndef MC_EMBEDDED_RUNTIME /* the mcstatic variables (from mccode-r.c) */ extern FILE * siminfo_file; /* handle to the output siminfo file */ extern int mcgravitation; /* flag to enable gravitation */ extern int mcdotrace; /* flag to print MCDISPLAY messages */ #else mcstatic FILE *siminfo_file = NULL; #endif /* I/O function prototypes ================================================== */ // from msysgit: https://code.google.com/p/msysgit/source/browse/compat/strcasestr.c char *strcasestr(const char *haystack, const char *needle); /* output functions */ MCDETECTOR mcdetector_out_0D(char *t, double p0, double p1, double p2, char *c, Coords pos, Rotation rot, int index); MCDETECTOR mcdetector_out_1D(char *t, char *xl, char *yl, char *xvar, double x1, double x2, long n, double *p0, double *p1, double *p2, char *f, char *c, Coords pos, Rotation rot, int index); MCDETECTOR mcdetector_out_2D(char *t, char *xl, char *yl, double x1, double x2, double y1, double y2, long m, long n, double *p0, double *p1, double *p2, char *f, char *c, Coords pos, Rotation rot, int index); MCDETECTOR mcdetector_out_list(char *t, char *xl, char *yl, long m, long n, double *p1, char *f, char *c, Coords posa, Rotation rot,char* options, int index); /* wrappers to output functions, that automatically set NAME and POSITION */ #define DETECTOR_OUT(p0,p1,p2) mcdetector_out_0D(NAME_CURRENT_COMP,p0,p1,p2,NAME_CURRENT_COMP,POS_A_CURRENT_COMP,ROT_A_CURRENT_COMP,INDEX_CURRENT_COMP) #define DETECTOR_OUT_0D(t,p0,p1,p2) mcdetector_out_0D(t,p0,p1,p2,NAME_CURRENT_COMP,POS_A_CURRENT_COMP,ROT_A_CURRENT_COMP,INDEX_CURRENT_COMP) #define DETECTOR_OUT_1D(t,xl,yl,xvar,x1,x2,n,p0,p1,p2,f) \ mcdetector_out_1D(t,xl,yl,xvar,x1,x2,n,p0,p1,p2,f,NAME_CURRENT_COMP,POS_A_CURRENT_COMP,ROT_A_CURRENT_COMP,INDEX_CURRENT_COMP) #define DETECTOR_OUT_2D(t,xl,yl,x1,x2,y1,y2,m,n,p0,p1,p2,f) \ mcdetector_out_2D(t,xl,yl,x1,x2,y1,y2,m,n,p0,p1,p2,f,NAME_CURRENT_COMP,POS_A_CURRENT_COMP,ROT_A_CURRENT_COMP,INDEX_CURRENT_COMP) #ifdef USE_NEXUS #include "napi.h" NXhandle nxhandle; #endif #endif /* ndef MCCODE_R_IO_H */ #endif /* MCCODE_R_H */ /* End of file "mccode-r.h". */ /* embedding file "mcxtrace-r.h" */ /******************************************************************************* * * McXtrace, X-ray ray-tracing package * Copyright (C) 1997-2009, All rights reserved * Risoe National Laboratory, Roskilde, Denmark * Synchrotron SOLEIL, Saint-Aubin, France * * Runtime: share/mcxtrace-r.h * * %Identification * Written by: KN * Date: Aug 29, 1997 * Release: McXtrace X.Y * Version: $Revision$ * * Runtime system header for McXtrace. * * In order to use this library as an external library, the following variables * and macros must be declared (see details in the code) * * struct mcinputtable_struct mcinputtable[]; * int mcnumipar; * char instrument_name[], instrument_source[]; * int traceenabled, defaultmain; * extern MCNUM mccomp_storein[]; * extern MCNUM instrument.counter_AbsorbProp[]; * extern MCNUM mcScattered; * #define MCCODE_STRING "the McXtrace version" * * Usage: Automatically embbeded in the c code. * *******************************************************************************/ #ifndef MCXTRACE_R_H #define MCXTRACE_R_H "$Revision$" /* Following part is only embedded when not redundant with mcxtrace.h */ #ifndef MCCODE_H #define CELE 1.602176487e-19 /* [C] Elementary charge CODATA 2006*/ #define MELECTRON 9.10938291e-31 /* [kg] Electron mass CODATA 2006*/ #define M_C 299792458 /* [m/s] speed of light CODATA 2006*/ #define E2K 0.506773091264796 /* Convert k[1/AA] to E [keV] (CELE/(HBAR*M_C)*1e-10)*1e3 */ #define K2E 1.97326972808327 /*Convert E[keV] to k[1/AA] (1e10*M_C*HBAR/CELE)/1e3 */ #define RE 2.8179402894e-5 /*[AA] Thomson scattering length*/ #define ALPHA 7.2973525698e-3 /*[ ] Fine structure constant CODATA 2006*/ #define SCATTER0 do {DEBUG_SCATTER(); SCATTERED++;} while(0) #define SCATTER SCATTER0 #define JUMPTOCOMP(comp) mcphoton->_index = INDEX_COMP(comp); /*magnet stuff is probably redundant*/ #define MAGNET_ON \ do { \ } while(0) #define MAGNET_OFF \ do { \ } while(0) #define ALLOW_BACKPROP \ do { \ allow_backprop = 1; \ } while(0) #define DISALLOW_BACKPROP \ do { \ allow_backprop = 0; \ } while(0) #define PROP_MAGNET(dt) \ do { \ /* change coordinates from local system to magnet system */ \ Rotation rotLM, rotTemp; \ Coords posLM = coords_sub(POS_A_CURRENT_COMP, mcMagnetPos); \ rot_transpose(ROT_A_CURRENT_COMP, rotTemp); \ rot_mul(rotTemp, mcMagnetRot, rotLM); \ mcMagnetPrecession(mcnlx, mcnly, mcnlz, mcnlt, mcnlvx, mcnlvy, mcnlvz, \ &mcnlsx, &mcnlsy, &mcnlsz, dt, posLM, rotLM); \ } while(0) #define mcPROP_DT(dt) \ do { \ if (mcMagnet && dt > 0) PROP_MAGNET(dt);\ x += kx*(dt); \ y += ky*(dt); \ z += kz*(dt); \ t += (dt); \ if (isnan(p) || isinf(p)) { instrument->counter_AbsorbProp[INDEX_CURRENT_COMP]++; ABSORB; }\ } while(0) /*An interrupt a'la mcMagnet should be inserted below if there's non-zero permeability*/ /*perhaps some kind of PROP_POL*/ #define mcPROP_DL(dl) \ do { \ MCNUM mc_k=sqrt( scalar_prod(kx,ky,kz,kx,ky,kz));\ x = x+ (dl)*kx/mc_k;\ y = y+ (dl)*ky/mc_k;\ z = z+ (dl)*kz/mc_k;\ phi = phi+ 1e10*mc_k*(dl);\ t = t + (dl)/((double)M_C);\ }while (0) /* this had to be taken out to avoid error 700. This may need to be atomic, but probably should be somewhere else.*/ /* if (isnan(p) || isinf(p)) { instrument->counter_AbsorbProp[INDEX_CURRENT_COMP] = instrument->counter_AbsorbProp[INDEX_CURRENT_COMP] + 1; ABSORB; }\ */ /*gravity not an issue with x-rays*/ /* ADD: E. Farhi, Aug 6th, 2001 PROP_GRAV_DT propagation with acceleration. */ #define PROP_GRAV_DT(dt, Ax, Ay, Az) \ do { \ if(dt < 0 && allow_backprop == 0) { instrument->counter_AbsorbProp[INDEX_CURRENT_COMP]++; ABSORB; }\ if (mcMagnet) /*printf("Spin precession gravity\n")*/; \ x += vx*(dt) + (Ax)*(dt)*(dt)/2; \ y += vy*(dt) + (Ay)*(dt)*(dt)/2; \ z += vz*(dt) + (Az)*(dt)*(dt)/2; \ vx += (Ax)*(dt); \ vy += (Ay)*(dt); \ vz += (Az)*(dt); \ t += (dt); \ DISALLOW_BACKPROP;\ } while(0) /*adapted from PROP_DT(dt)*/ #define PROP_DL(dl) \ do{ \ if(dl < 0) { RESTORE=1; ABSORB; }; \ mcPROP_DL(dl); \ DISALLOW_BACKPROP;\ } while (0) #define PROP_DT(dt) \ do { \ if(dt < 0) { RESTORE=1; ABSORB; }; \ if (mcgravitation) { Coords mcLocG; double mc_gx, mc_gy, mc_gz; \ mcLocG = rot_apply(ROT_A_CURRENT_COMP, coords_set(0,-GRAVITY,0)); \ coords_get(mcLocG, &mc_gx, &mc_gy, &mc_gz); \ PROP_GRAV_DT(dt, mc_gx, mc_gy, mc_gz); } \ else mcPROP_DT(dt); \ DISALLOW_BACKPROP;\ } while(0) #define PROP_X0 \ do { \ mcPROP_X0; \ DISALLOW_BACKPROP; \ }while(0) #define mcPROP_X0 \ do { \ MCNUM mc_dl,mc_k; \ if(kx == 0) { ABSORB; }; \ mc_k=sqrt(scalar_prod(kx,ky,kz,kx,ky,kz)); \ mc_dl= -x * mc_k / kx; \ if(mc_dl<0 && allow_backprop==0) { ABSORB; };\ PROP_DL(mc_dl); \ } while(0) #define PROP_Y0 \ do { \ mcPROP_Y0; \ DISALLOW_BACKPROP; \ }while(0) #define mcPROP_Y0 \ do { \ MCNUM mc_dl,mc_k; \ if(ky == 0) { ABSORB; }; \ mc_k=sqrt(scalar_prod(kx,ky,kz,kx,ky,kz)); \ mc_dl= -y * mc_k / ky; \ if(mc_dl<0 && allow_backprop==0) { ABSORB; };\ PROP_DL(mc_dl); \ } while(0) #define PROP_Z0 \ do { \ mcPROP_Z0; \ DISALLOW_BACKPROP; \ }while(0) #define mcPROP_Z0 \ do { \ MCNUM mc_dl,mc_k; \ if(kz == 0) { ABSORB; }; \ mc_k=sqrt(scalar_prod(kx,ky,kz,kx,ky,kz)); \ mc_dl= -z * mc_k / kz; \ if(mc_dl<0 && allow_backprop==0) { ABSORB; };\ PROP_DL(mc_dl); \ } while(0) #ifdef DEBUG #define DEBUG_STATE() if(!mcdotrace); else \ printf("STATE: %g, %g, %g, %g, %g, %g, %g, %g, %g, %g, %g, %g\n", \ x,y,z,kx,ky,kz,phi,t,Ex,Ey,Ez,p); #define DEBUG_SCATTER() if(!mcdotrace); else \ printf("SCATTER: %g, %g, %g, %g, %g, %g, %g, %g, %g, %g, %g, %g\n", \ x,y,z,kx,ky,kz,phi,t,Ex,Ey,Ez,p); #else #define DEBUG_STATE() #define DEBUG_SCATTER() #endif #endif /* !MCCODE_H */ #endif /* MCXTRACE_R_H */ /* End of file "mcxtrace-r.h". */ /* embedding file "mccode-r.c" */ /******************************************************************************* * * McCode, neutron/xray ray-tracing package * Copyright (C) 1997-2009, All rights reserved * Risoe National Laboratory, Roskilde, Denmark * Institut Laue Langevin, Grenoble, France * * Runtime: share/mccode-r.c * * %Identification * Written by: KN * Date: Aug 29, 1997 * Release: McStas X.Y/McXtrace X.Y * Version: $Revision$ * * Runtime system for McStas and McXtrace. * Embedded within instrument in runtime mode. * Contains SECTIONS: * MPI handling (sum, send, recv) * format definitions * I/O * mcdisplay support * random numbers * coordinates handling * vectors math (solve 2nd order, normals, randvec...) * parameter handling * signal and main handlers * * Usage: Automatically embbeded in the c code whenever required. * * $Id$ * *******************************************************************************/ /******************************************************************************* * The I/O format definitions and functions *******************************************************************************/ /** Include header files to avoid implicit declarations (not allowed on LLVM) */ #include #include #include #include // UNIX specific headers (non-Windows) #if defined(__unix__) || defined(__APPLE__) #include #include #endif #ifndef DANSE #ifdef MC_ANCIENT_COMPATIBILITY int traceenabled = 0; int defaultmain = 0; #endif /* else defined directly in the McCode generated C code */ static long mcseed = 0; /* seed for random generator */ #pragma acc declare create ( mcseed ) static long mcstartdate = 0; /* start simulation time */ static int mcdisable_output_files = 0; /* --no-output-files */ mcstatic int mcgravitation = 0; /* use gravitation flag, for PROP macros */ mcstatic int mcusedefaults = 0; /* assume default value for all parameters */ mcstatic int mcappend = 0; /* flag to allow append mode on datasets/directories */ mcstatic int mcdotrace = 0; /* flag for --trace and messages for DISPLAY */ mcstatic int mcnexus_embed_idf = 0; /* flag to embed xml-formatted IDF file for Mantid */ #pragma acc declare create ( mcdotrace ) int mcallowbackprop = 0; /* flag to enable negative/backprop */ /* OpenACC-related segmentation parameters: */ int vecsize = 128; int numgangs = 7813; long gpu_innerloop = 2147483647; /* Monitor_nD list/buffer-size default */ /* Starting value may be defined using -DND_BUFFER=N */ /* Can further be controlled dynamically using --bufsiz input */ long MONND_BUFSIZ = 10000000; #ifdef ND_BUFFER MONND_BUFSIZ = ND_BUFFER; #endif /* Number of particle histories to simulate. */ #ifdef NEUTRONICS mcstatic unsigned long long int mcncount = 1; mcstatic unsigned long long int mcrun_num = 0; #else #ifdef MCDEFAULT_NCOUNT mcstatic unsigned long long int mcncount = MCDEFAULT_NCOUNT; #else mcstatic unsigned long long int mcncount = 1000000; #endif #pragma acc declare create ( mcncount ) mcstatic unsigned long long int mcrun_num = 0; #pragma acc declare create ( mcrun_num ) #endif /* NEUTRONICS */ #else #include "mcstas-globals.h" #endif /* !DANSE */ #ifndef NX_COMPRESSION #define NX_COMPRESSION NX_COMP_NONE #endif /* String nullification on GPU and other replacements */ #ifdef OPENACC int noprintf() { return 0; } int str_comp(char *str1, char *str2) { while (*str1 && *str1 == *str2) { str1++; str2++; } return (*str1 - *str2); } size_t str_len(const char *s) { size_t len = 0; if(s != NULL) { while(*s != '\0') { ++len; ++s; } } return len; } #endif /* SECTION: Predefine (component) parameters ================================= */ int nans_match(double a, double b){ return (*(uint64_t*)&a == *(uint64_t*)&b); } int is_unset(double x){ return nans_match(x, UNSET); } int is_set(double x){ return !nans_match(x, UNSET); } int is_valid(double x){ return !isnan(x)||is_unset(x); } int all_unset(int n, ...){ va_list ptr; va_start(ptr, n); int ret=1; for (int i=0; i count-1) length=count-offset; else length=MPI_REDUCE_BLOCKSIZE; if (MPI_Allreduce((double*)(sbuf+offset), (double*)(rbuf+offset), length, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD) != MPI_SUCCESS) return MPI_ERR_COUNT; offset += length; } for (i=0; i count-1) length=count-offset; else length=MPI_REDUCE_BLOCKSIZE; if (MPI_Send((void*)((char*)sbuf+offset*dsize), length, dtype, dest, tag++, MPI_COMM_WORLD) != MPI_SUCCESS) return MPI_ERR_COUNT; offset += length; } return MPI_SUCCESS; } /* mc_MPI_Send */ /******************************************************************************* * mc_MPI_Recv: Receives arrays from MPI nodes by blocks to avoid buffer limit * the buffer must have been allocated previously. *******************************************************************************/ int mc_MPI_Recv(void *sbuf, long count, MPI_Datatype dtype, int source) { int dsize; long offset=0; int tag=1; int length=MPI_REDUCE_BLOCKSIZE; /* defined in mccode-r.h */ if (!sbuf || count <= 0) return(MPI_SUCCESS); /* nothing to recv */ MPI_Type_size(dtype, &dsize); while (offset < count) { if (offset+length > count-1) length=count-offset; else length=MPI_REDUCE_BLOCKSIZE; if (MPI_Recv((void*)((char*)sbuf+offset*dsize), length, dtype, source, tag++, MPI_COMM_WORLD, MPI_STATUS_IGNORE) != MPI_SUCCESS) return MPI_ERR_COUNT; offset += length; } return MPI_SUCCESS; } /* mc_MPI_Recv */ #endif /* USE_MPI */ /* SECTION: parameters handling ============================================= */ /* Instrument input parameter type handling. */ /******************************************************************************* * mcparm_double: extract double value from 's' into 'vptr' *******************************************************************************/ static int mcparm_double(char *s, void *vptr) { char *p; double *v = (double *)vptr; if (!s) { *v = 0; return(1); } *v = strtod(s, &p); if(*s == '\0' || (p != NULL && *p != '\0') || errno == ERANGE) return 0; /* Failed */ else return 1; /* Success */ } /******************************************************************************* * mcparminfo_double: display parameter type double *******************************************************************************/ static char * mcparminfo_double(char *parmname) { return "double"; } /******************************************************************************* * mcparmerror_double: display error message when failed extract double *******************************************************************************/ static void mcparmerror_double(char *parm, char *val) { fprintf(stderr, "Error: Invalid value '%s' for floating point parameter %s (mcparmerror_double)\n", val, parm); } /******************************************************************************* * mcparmprinter_double: convert double to string *******************************************************************************/ static void mcparmprinter_double(char *f, void *vptr) { double *v = (double *)vptr; sprintf(f, "%g", *v); } /******************************************************************************* * mcparm_int: extract int value from 's' into 'vptr' *******************************************************************************/ static int mcparm_int(char *s, void *vptr) { char *p; int *v = (int *)vptr; long x; if (!s) { *v = 0; return(1); } *v = 0; x = strtol(s, &p, 10); if(x < INT_MIN || x > INT_MAX) return 0; /* Under/overflow */ *v = x; if(*s == '\0' || (p != NULL && *p != '\0') || errno == ERANGE) return 0; /* Failed */ else return 1; /* Success */ } /******************************************************************************* * mcparminfo_int: display parameter type int *******************************************************************************/ static char * mcparminfo_int(char *parmname) { return "int"; } /******************************************************************************* * mcparmerror_int: display error message when failed extract int *******************************************************************************/ static void mcparmerror_int(char *parm, char *val) { fprintf(stderr, "Error: Invalid value '%s' for integer parameter %s (mcparmerror_int)\n", val, parm); } /******************************************************************************* * mcparmprinter_int: convert int to string *******************************************************************************/ static void mcparmprinter_int(char *f, void *vptr) { int *v = (int *)vptr; sprintf(f, "%d", *v); } /******************************************************************************* * mcparm_string: extract char* value from 's' into 'vptr' (copy) *******************************************************************************/ static int mcparm_string(char *s, void *vptr) { char **v = (char **)vptr; if (!s) { *v = NULL; return(1); } *v = (char *)malloc(strlen(s) + 1); if(*v == NULL) { exit(-fprintf(stderr, "Error: Out of memory %li (mcparm_string).\n", (long)strlen(s) + 1)); } strcpy(*v, s); return 1; /* Success */ } /******************************************************************************* * mcparminfo_string: display parameter type string *******************************************************************************/ static char * mcparminfo_string(char *parmname) { return "string"; } /******************************************************************************* * mcparmerror_string: display error message when failed extract string *******************************************************************************/ static void mcparmerror_string(char *parm, char *val) { fprintf(stderr, "Error: Invalid value '%s' for string parameter %s (mcparmerror_string)\n", val, parm); } /******************************************************************************* * mcparmprinter_string: convert string to string (including esc chars) *******************************************************************************/ static void mcparmprinter_string(char *f, void *vptr) { char **v = (char **)vptr; char *p; if (!*v) { *f='\0'; return; } strcpy(f, ""); for(p = *v; *p != '\0'; p++) { switch(*p) { case '\n': strcat(f, "\\n"); break; case '\r': strcat(f, "\\r"); break; case '"': strcat(f, "\\\""); break; case '\\': strcat(f, "\\\\"); break; default: strncat(f, p, 1); } } /* strcat(f, "\""); */ } /* mcparmprinter_string */ /* now we may define the parameter structure, using previous functions */ static struct { int (*getparm)(char *, void *); char * (*parminfo)(char *); void (*error)(char *, char *); void (*printer)(char *, void *); } mcinputtypes[] = { { mcparm_int, mcparminfo_int, mcparmerror_int, mcparmprinter_int }, { mcparm_string, mcparminfo_string, mcparmerror_string, mcparmprinter_string }, { mcparm_string, mcparminfo_string, mcparmerror_string, mcparmprinter_string }, { mcparm_double, mcparminfo_double, mcparmerror_double, mcparmprinter_double }, { mcparm_double, mcparminfo_double, mcparmerror_double, mcparmprinter_double } }; /******************************************************************************* * mcestimate_error: compute sigma from N,p,p2 in Gaussian large numbers approx *******************************************************************************/ double mcestimate_error(double N, double p1, double p2) { double pmean, n1; if(N <= 1) return p1; pmean = p1 / N; n1 = N - 1; /* Note: underflow may cause p2 to become zero; the fabs() below guards against this. */ return sqrt((N/n1)*fabs(p2 - pmean*pmean)); } double (*mcestimate_error_p) (double V2, double psum, double p2sum)=mcestimate_error; /* ========================================================================== */ /* MCCODE_R_IO_C */ /* ========================================================================== */ #ifndef MCCODE_R_IO_C #define MCCODE_R_IO_C "$Revision$" /* SECTION: file i/o handling ================================================ */ #ifndef HAVE_STRCASESTR // from msysgit: https://code.google.com/p/msysgit/source/browse/compat/strcasestr.c char *strcasestr(const char *haystack, const char *needle) { int nlen = strlen(needle); int hlen = strlen(haystack) - nlen + 1; int i; for (i = 0; i < hlen; i++) { int j; for (j = 0; j < nlen; j++) { unsigned char c1 = haystack[i+j]; unsigned char c2 = needle[j]; if (toupper(c1) != toupper(c2)) goto next; } return (char *) haystack + i; next: ; } return NULL; } #endif #ifndef HAVE_STRCASECMP int strcasecmp( const char *s1, const char *s2 ) { int c1, c2; do { c1 = tolower( (unsigned char) *s1++ ); c2 = tolower( (unsigned char) *s2++ ); } while (c1 == c2 && c1 != 0); return c2 > c1 ? -1 : c1 > c2; } #endif #ifndef STRACPY /* this is a replacement to strncpy, but ensures that the copy ends with NULL */ /* http://stracpy.blogspot.fr/2011/04/stracpy-strncpy-replacement.html */ #define STRACPY char *stracpy(char *destination, const char *source, size_t amount) { if (!destination || !source || !amount) return(NULL); while(amount--) if((*destination++ = *source++) == '\0') break; *destination = '\0'; return destination; } #endif /******************************************************************************* * mcfull_file: allocates a full file name=dirname+file. Catenate extension if missing. *******************************************************************************/ char *mcfull_file(char *name, char *ext) { int dirlen=0; char *mem =NULL; dirlen = dirname ? strlen(dirname) : 0; mem = (char*)malloc(dirlen + strlen(name) + CHAR_BUF_LENGTH); if(!mem) { exit(-fprintf(stderr, "Error: Out of memory %li (mcfull_file)\n", (long)(dirlen + strlen(name) + 256))); } strcpy(mem, ""); /* prepend directory name to path if name does not contain a path */ if (dirlen > 0 && !strchr(name, MC_PATHSEP_C)) { strcat(mem, dirname); strcat(mem, MC_PATHSEP_S); } /* dirlen */ strcat(mem, name); if (!strchr(name, '.') && ext && strlen(ext)) { /* add extension if not in file name already */ strcat(mem, "."); strcat(mem, ext); } return(mem); } /* mcfull_file */ /******************************************************************************* * mcnew_file: opens a new file within dirname if non NULL * the file is opened in "a" (append, create if does not exist) * the extension 'ext' is added if the file name does not include one. * the last argument is set to 0 if file did not exist, else to 1. *******************************************************************************/ FILE *mcnew_file(char *name, char *ext, int *exists) { char *mem; FILE *file=NULL; if (!name || strlen(name) == 0 || mcdisable_output_files) return(NULL); mem = mcfull_file(name, ext); /* create dirname/name.ext */ /* check for existence */ file = fopen(mem, "r"); /* for reading -> fails if does not exist */ if (file) { fclose(file); *exists=1; } else *exists=0; /* open the file for writing/appending */ #ifdef USE_NEXUS if (mcformat && strcasestr(mcformat, "NeXus")) { /* NXhandle nxhandle is defined in the .h with USE_NEXUS */ NXaccess mode = (*exists ? NXACC_CREATE5 | NXACC_RDWR : NXACC_CREATE5); if (NXopen(mem, mode, &nxhandle) != NX_OK) file = NULL; else file = (FILE*)&nxhandle; /* to make it non NULL */ } else #endif file = fopen(mem, "a+"); if(!file) fprintf(stderr, "Warning: could not open output file '%s' for %s (mcnew_file)\n", mem, *exists ? "append" : "create"); free(mem); return file; } /* mcnew_file */ /******************************************************************************* * mcdetector_statistics: compute detector statistics, error bars, [x I I_err N] 1D * RETURN: updated detector structure * Used by: detector_import *******************************************************************************/ MCDETECTOR mcdetector_statistics( MCDETECTOR detector) { if (!detector.p1 || !detector.m) return(detector); /* compute statistics and update MCDETECTOR structure ===================== */ double sum_z = 0, min_z = 0, max_z = 0; double fmon_x =0, smon_x = 0, fmon_y =0, smon_y=0, mean_z=0; double Nsum=0, P2sum=0; double sum_xz = 0, sum_yz = 0, sum_x = 0, sum_y = 0, sum_x2z = 0, sum_y2z = 0; int i,j; char hasnan=0, hasinf=0; char israw = ((char*)strcasestr(detector.format,"raw") != NULL); double *this_p1=NULL; /* new 1D McCode array [x I E N]. Freed after writing data */ /* if McCode/PGPLOT and rank==1 we create a new m*4 data block=[x I E N] */ if (detector.rank == 1 && strcasestr(detector.format,"McCode")) { this_p1 = (double *)calloc(detector.m*detector.n*detector.p*4, sizeof(double)); if (!this_p1) exit(-fprintf(stderr, "Error: Out of memory creating %zi 1D " MCCODE_STRING " data set for file '%s' (detector_import)\n", detector.m*detector.n*detector.p*4*sizeof(double*), detector.filename)); } max_z = min_z = detector.p1[0]; /* compute sum and moments (not for lists) */ if (!strcasestr(detector.format,"list") && detector.m) for(j = 0; j < detector.n*detector.p; j++) { for(i = 0; i < detector.m; i++) { double x,y,z; double N, E; long index= !detector.istransposed ? i*detector.n*detector.p + j : i+j*detector.m; char hasnaninf=0; if (detector.m) x = detector.xmin + (i + 0.5)/detector.m*(detector.xmax - detector.xmin); else x = 0; if (detector.n && detector.p) y = detector.ymin + (j + 0.5)/detector.n/detector.p*(detector.ymax - detector.ymin); else y = 0; z = detector.p1[index]; N = detector.p0 ? detector.p0[index] : 1; E = detector.p2 ? detector.p2[index] : 0; if (detector.p2 && !israw) detector.p2[index] = (*mcestimate_error_p)(detector.p0[index],detector.p1[index],detector.p2[index]); /* set sigma */ if (detector.rank == 1 && this_p1 && strcasestr(detector.format,"McCode")) { /* fill-in 1D McCode array [x I E N] */ this_p1[index*4] = x; this_p1[index*4+1] = z; this_p1[index*4+2] = detector.p2 ? detector.p2[index] : 0; this_p1[index*4+3] = N; } if (isnan(z) || isnan(E) || isnan(N)) hasnaninf=hasnan=1; if (isinf(z) || isinf(E) || isinf(N)) hasnaninf=hasinf=1; /* compute stats integrals */ if (!hasnaninf) { sum_xz += x*z; sum_yz += y*z; sum_x += x; sum_y += y; sum_z += z; sum_x2z += x*x*z; sum_y2z += y*y*z; if (z > max_z) max_z = z; if (z < min_z) min_z = z; Nsum += N; P2sum += E; } } } /* for j */ /* compute 1st and 2nd moments. For lists, sum_z=0 so this is skipped. */ if (sum_z && detector.n*detector.m*detector.p) { fmon_x = sum_xz/sum_z; fmon_y = sum_yz/sum_z; smon_x = sum_x2z/sum_z-fmon_x*fmon_x; smon_x = smon_x > 0 ? sqrt(smon_x) : 0; smon_y = sum_y2z/sum_z-fmon_y*fmon_y; smon_y = smon_y > 0 ? sqrt(smon_y) : 0; mean_z = sum_z/detector.n/detector.m/detector.p; } /* store statistics into detector */ detector.intensity = sum_z; detector.error = Nsum ? (*mcestimate_error_p)(Nsum, sum_z, P2sum) : 0; detector.events = Nsum; detector.min = min_z; detector.max = max_z; detector.mean = mean_z; detector.centerX = fmon_x; detector.halfwidthX= smon_x; detector.centerY = fmon_y; detector.halfwidthY= smon_y; /* if McCode/PGPLOT and rank==1 replace p1 with new m*4 1D McCode and clear others */ if (detector.rank == 1 && this_p1 && strcasestr(detector.format,"McCode")) { detector.p1 = this_p1; detector.n = detector.m; detector.m = 4; detector.p0 = detector.p2 = NULL; detector.istransposed = 1; } if (detector.n*detector.m*detector.p > 1) snprintf(detector.signal, CHAR_BUF_LENGTH, "Min=%g; Max=%g; Mean=%g;", detector.min, detector.max, detector.mean); else strcpy(detector.signal, "None"); snprintf(detector.values, CHAR_BUF_LENGTH, "%g %g %g", detector.intensity, detector.error, detector.events); switch (detector.rank) { case 1: snprintf(detector.statistics, CHAR_BUF_LENGTH, "X0=%g; dX=%g;", detector.centerX, detector.halfwidthX); break; case 2: case 3: snprintf(detector.statistics, CHAR_BUF_LENGTH, "X0=%g; dX=%g; Y0=%g; dY=%g;", detector.centerX, detector.halfwidthX, detector.centerY, detector.halfwidthY); break; default: strcpy(detector.statistics, "None"); } if (hasnan) printf("WARNING: Nan detected in component/file %s %s\n", detector.component, strlen(detector.filename) ? detector.filename : ""); if (hasinf) printf("WARNING: Inf detected in component/file %s %s\n", detector.component, strlen(detector.filename) ? detector.filename : ""); return(detector); } /* mcdetector_statistics */ /******************************************************************************* * detector_import: build detector structure, merge non-lists from MPI * compute basic stat, write "Detector:" line * RETURN: detector structure. Invalid data if detector.p1 == NULL * Invalid detector sets m=0 and filename="" * Simulation data sets m=0 and filename=siminfo_name * This function is equivalent to the old 'mcdetector_out', returning a structure *******************************************************************************/ MCDETECTOR detector_import( char *format, char *component, char *title, long m, long n, long p, char *xlabel, char *ylabel, char *zlabel, char *xvar, char *yvar, char *zvar, double x1, double x2, double y1, double y2, double z1, double z2, char *filename, double *p0, double *p1, double *p2, Coords position, Rotation rotation, int index) { time_t t; /* for detector.date */ long date_l; /* date as a long number */ char istransposed=0; char c[CHAR_BUF_LENGTH]; /* temp var for signal label */ MCDETECTOR detector; /* build MCDETECTOR structure ============================================= */ /* make sure we do not have NULL for char fields */ /* these also apply to simfile */ strncpy (detector.filename, filename ? filename : "", CHAR_BUF_LENGTH); strncpy (detector.format, format ? format : "McCode" , CHAR_BUF_LENGTH); /* add extension if missing */ if (strlen(detector.filename) && !strchr(detector.filename, '.')) { /* add extension if not in file name already */ strcat(detector.filename, ".dat"); } strncpy (detector.component, component ? component : MCCODE_STRING " component", CHAR_BUF_LENGTH); #ifdef USE_NEXUS char pref[5]; if (index-1 < 10) { sprintf(pref,"000"); } else if (index-1 < 100) { sprintf(pref,"00"); } else if (index-1 < 1000) { sprintf(pref,"0"); } else if (index-1 < 10000) { sprintf(pref,""); } else { fprintf(stderr,"Error, no support for > 10000 comps at the moment!\n"); exit(-1); } sprintf(detector.nexuscomp,"%s%d_%s",pref,index-1,detector.component); #endif snprintf(detector.instrument, CHAR_BUF_LENGTH, "%s (%s)", instrument_name, instrument_source); snprintf(detector.user, CHAR_BUF_LENGTH, "%s on %s", getenv("USER") ? getenv("USER") : MCCODE_NAME, getenv("HOST") ? getenv("HOST") : "localhost"); time(&t); /* get current write time */ date_l = (long)t; /* same but as a long */ snprintf(detector.date, CHAR_BUF_LENGTH, "%s", ctime(&t)); if (strlen(detector.date)) detector.date[strlen(detector.date)-1] = '\0'; /* remove last \n in date */ detector.date_l = date_l; if (!mcget_run_num() || mcget_run_num() >= mcget_ncount()) snprintf(detector.ncount, CHAR_BUF_LENGTH, "%llu", mcget_ncount() #ifdef USE_MPI *mpi_node_count #endif ); else snprintf(detector.ncount, CHAR_BUF_LENGTH, "%g/%g", (double)mcget_run_num(), (double)mcget_ncount()); detector.p0 = p0; detector.p1 = p1; detector.p2 = p2; /* handle transposition (not for NeXus) */ if (!strcasestr(detector.format, "NeXus")) { if (m<0 || n<0 || p<0) istransposed = !istransposed; if (strcasestr(detector.format, "transpose")) istransposed = !istransposed; if (istransposed) { /* do the swap once for all */ long i=m; m=n; n=i; } } m=labs(m); n=labs(n); p=labs(p); /* make sure dimensions are positive */ detector.istransposed = istransposed; /* determine detector rank (dimensionality) */ if (!m || !n || !p || !p1) detector.rank = 4; /* invalid: exit with m=0 filename="" */ else if (m*n*p == 1) detector.rank = 0; /* 0D */ else if (n == 1 || m == 1) detector.rank = 1; /* 1D */ else if (p == 1) detector.rank = 2; /* 2D */ else detector.rank = 3; /* 3D */ /* from rank, set type */ switch (detector.rank) { case 0: strcpy(detector.type, "array_0d"); m=n=p=1; break; case 1: snprintf(detector.type, CHAR_BUF_LENGTH, "array_1d(%ld)", m*n*p); m *= n*p; n=p=1; break; case 2: snprintf(detector.type, CHAR_BUF_LENGTH, "array_2d(%ld, %ld)", m, n*p); n *= p; p=1; break; case 3: snprintf(detector.type, CHAR_BUF_LENGTH, "array_3d(%ld, %ld, %ld)", m, n, p); break; default: m=0; strcpy(detector.type, ""); strcpy(detector.filename, "");/* invalid */ } detector.m = m; detector.n = n; detector.p = p; /* these only apply to detector files ===================================== */ detector.Position[0]=position.x; detector.Position[1]=position.y; detector.Position[2]=position.z; rot_copy(detector.Rotation,rotation); snprintf(detector.position, CHAR_BUF_LENGTH, "%g %g %g", position.x, position.y, position.z); /* may also store actual detector orientation in the future */ strncpy(detector.title, title && strlen(title) ? title : component, CHAR_BUF_LENGTH); strncpy(detector.xlabel, xlabel && strlen(xlabel) ? xlabel : "X", CHAR_BUF_LENGTH); /* axis labels */ strncpy(detector.ylabel, ylabel && strlen(ylabel) ? ylabel : "Y", CHAR_BUF_LENGTH); strncpy(detector.zlabel, zlabel && strlen(zlabel) ? zlabel : "Z", CHAR_BUF_LENGTH); strncpy(detector.xvar, xvar && strlen(xvar) ? xvar : "x", CHAR_BUF_LENGTH); /* axis variables */ strncpy(detector.yvar, yvar && strlen(yvar) ? yvar : detector.xvar, CHAR_BUF_LENGTH); strncpy(detector.zvar, zvar && strlen(zvar) ? zvar : detector.yvar, CHAR_BUF_LENGTH); /* set "variables" as e.g. "I I_err N" */ strcpy(c, "I "); if (strlen(detector.zvar)) strncpy(c, detector.zvar,32); else if (strlen(detector.yvar)) strncpy(c, detector.yvar,32); else if (strlen(detector.xvar)) strncpy(c, detector.xvar,32); if (detector.rank == 1) snprintf(detector.variables, CHAR_BUF_LENGTH, "%s %s %s_err N", detector.xvar, c, c); else snprintf(detector.variables, CHAR_BUF_LENGTH, "%s %s_err N", c, c); /* limits */ detector.xmin = x1; detector.xmax = x2; detector.ymin = y1; detector.ymax = y2; detector.zmin = z1; detector.zmax = z2; if (abs(detector.rank) == 1) snprintf(detector.limits, CHAR_BUF_LENGTH, "%g %g", x1, x2); else if (detector.rank == 2) snprintf(detector.limits, CHAR_BUF_LENGTH, "%g %g %g %g", x1, x2, y1, y2); else snprintf(detector.limits, CHAR_BUF_LENGTH, "%g %g %g %g %g %g", x1, x2, y1, y2, z1, z2); /* if MPI and nodes_nb > 1: reduce data sets when using MPI =============== */ #ifdef USE_MPI if (!strcasestr(detector.format,"list") && mpi_node_count > 1 && m) { /* we save additive data: reduce everything into mpi_node_root */ if (p0) mc_MPI_Sum(p0, m*n*p); if (p1) mc_MPI_Sum(p1, m*n*p); if (p2) mc_MPI_Sum(p2, m*n*p); if (!p0) { /* additive signal must be then divided by the number of nodes */ int i; for (i=0; i CHAR_BUF_LENGTH) break; snprintf(ThisParam, CHAR_BUF_LENGTH, " %s(%s)", mcinputtable[i].name, (*mcinputtypes[mcinputtable[i].type].parminfo) (mcinputtable[i].name)); if (strlen(Parameters) + strlen(ThisParam) + 1 >= CHAR_BUF_LENGTH) break; strcat(Parameters, ThisParam); } /* output data ============================================================ */ if (f != stdout) fprintf(f, "%sFile: %s%c%s\n", pre, dirname, MC_PATHSEP_C, siminfo_name); else fprintf(f, "%sCreator: %s\n", pre, MCCODE_STRING); fprintf(f, "%sSource: %s\n", pre, instrument_source); fprintf(f, "%sParameters: %s\n", pre, Parameters); fprintf(f, "%sTrace_enabled: %s\n", pre, traceenabled ? "yes" : "no"); fprintf(f, "%sDefault_main: %s\n", pre, defaultmain ? "yes" : "no"); #ifdef MC_EMBEDDED_RUNTIME fprintf(f, "%sEmbedded_runtime: %s\n", pre, "yes"); #else fprintf(f, "%sEmbedded_runtime: %s\n", pre, "no"); #endif fflush(f); } /* mcinfo_out */ /******************************************************************************* * mcruninfo_out: output simulation tags/info (both in SIM and data files) * Used in: siminfo_init (ascii case), mcdetector_out_xD_ascii *******************************************************************************/ static void mcruninfo_out(char *pre, FILE *f) { int i; char Parameters[CHAR_BUF_LENGTH]; if (!f || mcdisable_output_files) return; fprintf(f, "%sFormat: %s%s\n", pre, mcformat && strlen(mcformat) ? mcformat : MCCODE_NAME, mcformat && strcasestr(mcformat,"McCode") ? " with text headers" : ""); fprintf(f, "%sURL: %s\n", pre, "http://www.mccode.org"); fprintf(f, "%sCreator: %s\n", pre, MCCODE_STRING); fprintf(f, "%sInstrument: %s\n", pre, instrument_source); fprintf(f, "%sNcount: %llu\n", pre, mcget_ncount()); fprintf(f, "%sTrace: %s\n", pre, mcdotrace ? "yes" : "no"); fprintf(f, "%sGravitation: %s\n", pre, mcgravitation ? "yes" : "no"); snprintf(Parameters, CHAR_BUF_LENGTH, "%ld", mcseed); fprintf(f, "%sSeed: %s\n", pre, Parameters); fprintf(f, "%sDirectory: %s\n", pre, dirname ? dirname : "."); #ifdef USE_MPI if (mpi_node_count > 1) fprintf(f, "%sNodes: %i\n", pre, mpi_node_count); #endif // TODO Consider replacing this by a a call to `mcparameterinfo_out(pre+"Param: ", f)` /* output parameter string ================================================ */ for(i = 0; i < numipar; i++) { if (mcinputtable[i].par){ /* Parameters with a default value */ if(mcinputtable[i].val && strlen(mcinputtable[i].val)){ (*mcinputtypes[mcinputtable[i].type].printer)(Parameters, mcinputtable[i].par); fprintf(f, "%sParam: %s=%s\n", pre, mcinputtable[i].name, Parameters); /* ... and those without */ }else{ fprintf(f, "%sParam: %s=NULL\n", pre, mcinputtable[i].name); } } } fflush(f); } /* mcruninfo_out */ /******************************************************************************* * @brief Print parameter information to the specified file * @param pre any beginning-of-line padding * @param f the output file */ static void mcparameterinfo_out(char * pre, FILE *f){ if (!f || mcdisable_output_files) return; unsigned int nchar = 4; for (int i=0; i < numipar; ++i){ if (mcinputtable[i].par && mcinputtable[i].val && strlen(mcinputtable[i].val) > nchar) nchar = strlen(mcinputtable[i].val); } char * buffer = calloc(nchar+1, sizeof(char)); if (!buffer) { exit(1); } for (int i=0; i < numipar; ++i) { if (mcinputtable[i].par) { char * name = mcinputtable[i].name; if (mcinputtable[i].val && strlen(mcinputtable[i].val)) { mcinputtypes[mcinputtable[i].type].printer(buffer, mcinputtable[i].par); } else { strcpy(buffer, "NULL"); } if (strlen(mcinputtable[i].unit)){ //fprintf(f, "%s%s %s (\"%s\") = %s\n", pre, mcinputtypes[mcinputtable[i].type].parminfo(name), name, mcinputtable[i].unit, buffer); fprintf(f, "%s%s %s/\"%s\" = %s\n", pre, mcinputtypes[mcinputtable[i].type].parminfo(name), name, mcinputtable[i].unit, buffer); } else { fprintf(f, "%s%s %s = %s\n", pre, mcinputtypes[mcinputtable[i].type].parminfo(name), name, buffer); } } } free(buffer); } /******************************************************************************* * siminfo_out: wrapper to fprintf(siminfo_file) *******************************************************************************/ void siminfo_out(char *format, ...) { va_list ap; if(siminfo_file && !mcdisable_output_files) { va_start(ap, format); vfprintf(siminfo_file, format, ap); va_end(ap); } } /* siminfo_out */ /******************************************************************************* * mcdatainfo_out: output detector header * mcdatainfo_out(prefix, file_handle, detector) writes info to data file *******************************************************************************/ static void mcdatainfo_out(char *pre, FILE *f, MCDETECTOR detector) { if (!f || !detector.m || mcdisable_output_files) return; /* output data ============================================================ */ fprintf(f, "%sDate: %s (%li)\n", pre, detector.date, detector.date_l); fprintf(f, "%stype: %s\n", pre, detector.type); fprintf(f, "%sSource: %s\n", pre, detector.instrument); fprintf(f, "%scomponent: %s\n", pre, detector.component); fprintf(f, "%sposition: %s\n", pre, detector.position); fprintf(f, "%stitle: %s\n", pre, detector.title); fprintf(f, !mcget_run_num() || mcget_run_num() >= mcget_ncount() ? "%sNcount: %s\n" : "%sratio: %s\n", pre, detector.ncount); if (strlen(detector.filename)) { fprintf(f, "%sfilename: %s\n", pre, detector.filename); } fprintf(f, "%sstatistics: %s\n", pre, detector.statistics); fprintf(f, "%ssignal: %s\n", pre, detector.signal); fprintf(f, "%svalues: %s\n", pre, detector.values); if (detector.rank >= 1) { fprintf(f, "%sxvar: %s\n", pre, detector.xvar); fprintf(f, "%syvar: %s\n", pre, detector.yvar); fprintf(f, "%sxlabel: %s\n", pre, detector.xlabel); fprintf(f, "%sylabel: %s\n", pre, detector.ylabel); if (detector.rank > 1) { fprintf(f, "%szvar: %s\n", pre, detector.zvar); fprintf(f, "%szlabel: %s\n", pre, detector.zlabel); } } fprintf(f, abs(detector.rank)==1 ? "%sxlimits: %s\n" : "%sxylimits: %s\n", pre, detector.limits); fprintf(f, "%svariables: %s\n", pre, strcasestr(detector.format, "list") ? detector.ylabel : detector.variables); fflush(f); } /* mcdatainfo_out */ /* mcdetector_out_array_ascii: output a single array to a file * m: columns * n: rows * p: array * f: file handle (already opened) */ static void mcdetector_out_array_ascii(long m, long n, double *p, FILE *f, char istransposed) { if(f) { int i,j; for(j = 0; j < n; j++) { for(i = 0; i < m; i++) { fprintf(f, "%.10g ", p[!istransposed ? i*n + j : j*m+i]); } fprintf(f,"\n"); } } } /* mcdetector_out_array_ascii */ /******************************************************************************* * mcdetector_out_0D_ascii: called by mcdetector_out_0D for ascii output *******************************************************************************/ MCDETECTOR mcdetector_out_0D_ascii(MCDETECTOR detector) { int exists=0; FILE *outfile = NULL; /* Write data set information to simulation description file. */ MPI_MASTER( siminfo_out("\nbegin data\n"); // detector.component mcdatainfo_out(" ", siminfo_file, detector); siminfo_out("end data\n"); /* Don't write if filename is NULL: mcnew_file handles this (return NULL) */ outfile = mcnew_file(detector.component, "dat", &exists); if(outfile) { /* write data file header and entry in simulation description file */ mcruninfo_out( "# ", outfile); mcdatainfo_out("# ", outfile, detector); /* write I I_err N */ fprintf(outfile, "%g %g %g\n", detector.intensity, detector.error, detector.events); fclose(outfile); } ); /* MPI_MASTER */ return(detector); } /* mcdetector_out_0D_ascii */ /******************************************************************************* * mcdetector_out_1D_ascii: called by mcdetector_out_1D for ascii output *******************************************************************************/ MCDETECTOR mcdetector_out_1D_ascii(MCDETECTOR detector) { int exists=0; FILE *outfile = NULL; MPI_MASTER( /* Write data set information to simulation description file. */ siminfo_out("\nbegin data\n"); // detector.filename mcdatainfo_out(" ", siminfo_file, detector); siminfo_out("end data\n"); /* Loop over array elements, writing to file. */ /* Don't write if filename is NULL: mcnew_file handles this (return NULL) */ outfile = mcnew_file(detector.filename, "dat", &exists); if(outfile) { /* write data file header and entry in simulation description file */ mcruninfo_out( "# ", outfile); mcdatainfo_out("# ", outfile, detector); /* output the 1D array columns */ mcdetector_out_array_ascii(detector.m, detector.n, detector.p1, outfile, detector.istransposed); fclose(outfile); } ); /* MPI_MASTER */ return(detector); } /* mcdetector_out_1D_ascii */ /******************************************************************************* * mcdetector_out_2D_ascii: called by mcdetector_out_2D for ascii output *******************************************************************************/ MCDETECTOR mcdetector_out_2D_ascii(MCDETECTOR detector) { int exists=0; FILE *outfile = NULL; MPI_MASTER( /* Loop over array elements, writing to file. */ /* Don't write if filename is NULL: mcnew_file handles this (return NULL) */ outfile = mcnew_file(detector.filename, "dat", &exists); if(outfile) { /* write header only if file has just been created (not appending) */ if (!exists) { /* Write data set information to simulation description file. */ siminfo_out("\nbegin data\n"); // detector.filename mcdatainfo_out(" ", siminfo_file, detector); siminfo_out("end data\n"); mcruninfo_out( "# ", outfile); mcdatainfo_out("# ", outfile, detector); } /* Add # Data entry for any write to the file (e.g. via -USR2, see GitHub issue #2174 ) */ fprintf(outfile, "# Data [%s/%s] %s:\n", detector.component, detector.filename, detector.zvar); mcdetector_out_array_ascii(detector.m, detector.n*detector.p, detector.p1, outfile, detector.istransposed); if (detector.p2) { fprintf(outfile, "# Errors [%s/%s] %s_err:\n", detector.component, detector.filename, detector.zvar); mcdetector_out_array_ascii(detector.m, detector.n*detector.p, detector.p2, outfile, detector.istransposed); } if (detector.p0) { fprintf(outfile, "# Events [%s/%s] N:\n", detector.component, detector.filename); mcdetector_out_array_ascii(detector.m, detector.n*detector.p, detector.p0, outfile, detector.istransposed); } fclose(outfile); if (!exists) { if (strcasestr(detector.format, "list")) printf("Events: \"%s\"\n", strlen(detector.filename) ? detector.filename : detector.component); } } /* if outfile */ ); /* MPI_MASTER */ #ifdef USE_MPI if (strcasestr(detector.format, "list") && mpi_node_count > 1) { int node_i=0; /* loop along MPI nodes to write sequentially */ for(node_i=0; node_i strlen(original)) n = strlen(original); else original += strlen(original)-n; strncpy(valid, original, n); for (i=0; i < n; i++) { if ( (valid[i] > 122) || (valid[i] < 32) || (strchr("!\"#$%&'()*+,-.:;<=>?@[\\]^`/ \n\r\t", valid[i]) != NULL) ) { if (i) valid[i] = '_'; else valid[i] = 'm'; } } valid[i] = '\0'; return(valid); } /* strcpy_valid */ /* end ascii output section ================================================= */ #ifdef USE_NEXUS /* ========================================================================== */ /* NeXus output */ /* ========================================================================== */ #define nxprintf(...) nxstr('d', __VA_ARGS__) #define nxprintattr(...) nxstr('a', __VA_ARGS__) /******************************************************************************* * nxstr: output a tag=value data set (char) in NeXus/current group * when 'format' is larger that 1024 chars it is used as value for the 'tag' * else the value is assembled with format and following arguments. * type='d' -> data set * 'a' -> attribute for current data set *******************************************************************************/ static int nxstr(char type, NXhandle *f, char *tag, char *format, ...) { va_list ap; char value[CHAR_BUF_LENGTH]; int i; int ret=NX_OK; if (!tag || !format || !strlen(tag) || !strlen(format)) return(NX_OK); /* assemble the value string */ if (strlen(format) < CHAR_BUF_LENGTH) { va_start(ap, format); ret = vsnprintf(value, CHAR_BUF_LENGTH, format, ap); va_end(ap); i = strlen(value); } else { i = strlen(format); } if (type == 'd') { /* open/put/close data set */ if (NXmakedata (f, tag, NX_CHAR, 1, &i) != NX_OK) return(NX_ERROR); NXopendata (f, tag); if (strlen(format) < CHAR_BUF_LENGTH) ret = NXputdata (f, value); else ret = NXputdata (f, format); NXclosedata(f); } else { if (strlen(format) < CHAR_BUF_LENGTH) ret = NXputattr (f, tag, value, strlen(value), NX_CHAR); else ret = NXputattr (f, tag, format, strlen(format), NX_CHAR); } return(ret); } /* nxstr */ /******************************************************************************* * mcinfo_readfile: read a full file into a string buffer which is allocated * Think to free the buffer after use. * Used in: mcinfo_out_nexus (nexus) *******************************************************************************/ char *mcinfo_readfile(char *filename) { FILE *f = fopen(filename, "rb"); if (!f) return(NULL); fseek(f, 0, SEEK_END); long fsize = ftell(f); rewind(f); char *string = malloc(fsize + 1); if (string) { int n = fread(string, fsize, 1, f); fclose(f); string[fsize] = 0; } return(string); } /******************************************************************************* * mcinfo_out: output instrument/simulation groups in NeXus file * Used in: siminfo_init (nexus) *******************************************************************************/ static void mcinfo_out_nexus(NXhandle f) { FILE *fid; /* for intrument source code/C/IDF */ char *buffer=NULL; time_t t =time(NULL); /* for date */ char entry0[CHAR_BUF_LENGTH]; int count=0; char name[CHAR_BUF_LENGTH]; char class[CHAR_BUF_LENGTH]; if (!f || mcdisable_output_files) return; /* write NeXus NXroot attributes */ /* automatically added: file_name, HDF5_Version, file_time, NeXus_version */ nxprintattr(f, "creator", "%s generated with " MCCODE_STRING, instrument_name); /* count the number of existing NXentry and create the next one */ NXgetgroupinfo(f, &count, name, class); sprintf(entry0, "entry%i", count+1); /* create the main NXentry (mandatory in NeXus) */ if (NXmakegroup(f, entry0, "NXentry") == NX_OK) if (NXopengroup(f, entry0, "NXentry") == NX_OK) { nxprintf(nxhandle, "program_name", MCCODE_STRING); nxprintf(f, "start_time", ctime(&t)); nxprintf(f, "title", "%s%s%s simulation generated by instrument %s", dirname && strlen(dirname) ? dirname : ".", MC_PATHSEP_S, siminfo_name, instrument_name); nxprintattr(f, "program_name", MCCODE_STRING); nxprintattr(f, "instrument", instrument_name); nxprintattr(f, "simulation", "%s%s%s", dirname && strlen(dirname) ? dirname : ".", MC_PATHSEP_S, siminfo_name); /* write NeXus instrument group */ if (NXmakegroup(f, "instrument", "NXinstrument") == NX_OK) if (NXopengroup(f, "instrument", "NXinstrument") == NX_OK) { int i; char *string=NULL; /* write NeXus parameters(types) data =================================== */ string = (char*)malloc(CHAR_BUF_LENGTH); if (string) { strcpy(string, ""); for(i = 0; i < numipar; i++) { char ThisParam[CHAR_BUF_LENGTH]; snprintf(ThisParam, CHAR_BUF_LENGTH, " %s(%s)", mcinputtable[i].name, (*mcinputtypes[mcinputtable[i].type].parminfo) (mcinputtable[i].name)); if (strlen(string) + strlen(ThisParam) < CHAR_BUF_LENGTH) strcat(string, ThisParam); } nxprintattr(f, "Parameters", string); free(string); } nxprintattr(f, "name", instrument_name); nxprintf (f, "name", instrument_name); nxprintattr(f, "Source", instrument_source); nxprintattr(f, "Trace_enabled", traceenabled ? "yes" : "no"); nxprintattr(f, "Default_main", defaultmain ? "yes" : "no"); #ifdef MC_EMBEDDED_RUNTIME nxprintattr(f, "Embedded_runtime", "yes"); #else nxprintattr(f, "Embedded_runtime", "no"); #endif /* add instrument source code when available */ buffer = mcinfo_readfile(instrument_source); if (buffer && strlen(buffer)) { long length=strlen(buffer); nxprintf (f, "description", buffer); NXopendata(f,"description"); nxprintattr(f, "file_name", instrument_source); nxprintattr(f, "file_size", "%li", length); nxprintattr(f, "MCCODE_STRING", MCCODE_STRING); NXclosedata(f); nxprintf (f,"instrument_source", "%s " MCCODE_NAME " " MCCODE_PARTICLE " Monte Carlo simulation", instrument_name); free(buffer); } else nxprintf (f, "description", "File %s not found (instrument description %s is missing)", instrument_source, instrument_name); if (mcnexus_embed_idf) { /* add Mantid/IDF.xml when available */ char *IDFfile=NULL; IDFfile = (char*)malloc(CHAR_BUF_LENGTH); sprintf(IDFfile,"%s%s",instrument_source,".xml"); buffer = mcinfo_readfile(IDFfile); if (buffer && strlen(buffer)) { NXmakegroup (nxhandle, "instrument_xml", "NXnote"); NXopengroup (nxhandle, "instrument_xml", "NXnote"); nxprintf(f, "data", buffer); nxprintf(f, "description", "IDF.xml file found with instrument %s", instrument_source); nxprintf(f, "type", "text/xml"); NXclosegroup(f); /* instrument_xml */ free(buffer); } free(IDFfile); } /* Add "components" entry */ if (NXmakegroup(f, "components", "NXdata") == NX_OK) { NXopengroup(f, "components", "NXdata"); nxprintattr(f, "description", "Component list for instrument %s", instrument_name); NXclosegroup(f); /* components */ } else { printf("Failed to create NeXus component hierarchy\n"); } NXclosegroup(f); /* instrument */ } /* NXinstrument */ /* write NeXus simulation group */ if (NXmakegroup(f, "simulation", "NXnote") == NX_OK) if (NXopengroup(f, "simulation", "NXnote") == NX_OK) { nxprintattr(f, "name", "%s%s%s", dirname && strlen(dirname) ? dirname : ".", MC_PATHSEP_S, siminfo_name); nxprintf (f, "name", "%s", siminfo_name); nxprintattr(f, "Format", mcformat && strlen(mcformat) ? mcformat : MCCODE_NAME); nxprintattr(f, "URL", "http://www.mccode.org"); nxprintattr(f, "program", MCCODE_STRING); nxprintattr(f, "Instrument",instrument_source); nxprintattr(f, "Trace", mcdotrace ? "yes" : "no"); nxprintattr(f, "Gravitation",mcgravitation ? "yes" : "no"); nxprintattr(f, "Seed", "%li", mcseed); nxprintattr(f, "Directory", dirname); #ifdef USE_MPI if (mpi_node_count > 1) nxprintf(f, "Nodes", "%i", mpi_node_count); #endif /* output parameter string ================================================ */ if (NXmakegroup(f, "Param", "NXparameters") == NX_OK) { NXopengroup(f,"Param", "NXparameters"); int i; char string[CHAR_BUF_LENGTH]; for(i = 0; i < numipar; i++) { if (mcget_run_num() || (mcinputtable[i].val && strlen(mcinputtable[i].val))) { if (mcinputtable[i].par == NULL) strncpy(string, (mcinputtable[i].val ? mcinputtable[i].val : ""), CHAR_BUF_LENGTH); else (*mcinputtypes[mcinputtable[i].type].printer)(string, mcinputtable[i].par); nxprintf(f, mcinputtable[i].name, "%s", string); nxprintattr(f, mcinputtable[i].name, string); } } NXclosegroup(f); /* Param */ } /* NXparameters */ NXclosegroup(f); /* simulation */ } /* NXsimulation */ /* create a group to hold all links for all monitors */ NXmakegroup(f, "data", "NXdetector"); /* leave the NXentry opened (closed at exit) */ } /* NXentry */ } /* mcinfo_out_nexus */ /******************************************************************************* * mccomp_placement_type_nexus: * Places * - absolute (3x1) position * - absolute (3x3) rotation * - type / class of component instance into attributes under * entry/instrument/compname * requires: NXentry to be opened *******************************************************************************/ static void mccomp_placement_type_nexus(NXhandle nxhandle, char* component, Coords position, Rotation rotation, char* comptype) { /* open NeXus instrument group */ #ifdef USE_NEXUS if(nxhandle) { if (NXopengroup(nxhandle, "instrument", "NXinstrument") == NX_OK) { if (NXopengroup(nxhandle, "components", "NXdata") == NX_OK) { if (NXmakegroup(nxhandle, component, "NXdata") == NX_OK) { if (NXopengroup(nxhandle, component, "NXdata") == NX_OK) { int64_t pdims[3]; pdims[0]=3; pdims[1]=0; pdims[2]=0; if (NXcompmakedata64(nxhandle, "Position", NX_FLOAT64, 1, pdims, NX_COMPRESSION, pdims) == NX_OK) { if (NXopendata(nxhandle, "Position") == NX_OK) { double pos[3]; coords_get(position, &pos[0], &pos[1], &pos[2]); if (NXputdata (nxhandle, pos) == NX_OK) { NXclosedata(nxhandle); } else { fprintf(stderr, "COULD NOT PUT Position field for component %s\n",component); } } else { fprintf(stderr, "Warning: could not open Position field for component %s\n",component); } } int64_t rdims[3]; rdims[0]=3; rdims[1]=3; rdims[2]=0; if (NXcompmakedata64(nxhandle, "Rotation", NX_FLOAT64, 2, rdims, NX_COMPRESSION, rdims) == NX_OK) { if (NXopendata(nxhandle, "Rotation") == NX_OK) { if (NXputdata (nxhandle, rotation) == NX_OK) { NXclosedata(nxhandle); } else { fprintf(stderr, "COULD NOT PUT Rotation field for component %s\n",component); } } else { fprintf(stderr, "Warning: could not open Rotation field for component %s\n",component); } } nxprintf(nxhandle, "Component_type", comptype); NXclosegroup(nxhandle); // component } else { printf("FAILED to open comp data group %s\n",component); } } else { printf("FAILED to create comp data group %s\n",component); } NXclosegroup(nxhandle); // components } else { printf("Failed to open NeXus component hierarchy\n"); } NXclosegroup(nxhandle); // instrument } else { printf("Failed to open NeXus instrument hierarchy\n"); } } else { fprintf(stderr,"NO NEXUS FILE\n"); } #endif } /* mccomp_placement_nexus */ /******************************************************************************* * mccomp_param_nexus: * Output parameter/value pair for component instance into * the attribute * entry/instrument/compname/parameter * requires: NXentry to be opened *******************************************************************************/ static void mccomp_param_nexus(NXhandle nxhandle, char* component, char* parameter, char* defval, char* value, char* type) { /* open NeXus instrument group */ #ifdef USE_NEXUS if(nxhandle) { if (NXopengroup(nxhandle, "instrument", "NXinstrument") == NX_OK) { if (NXopengroup(nxhandle, "components", "NXdata") == NX_OK) { if (NXopengroup(nxhandle, component, "NXdata") == NX_OK) { NXMDisableErrorReporting(); /* inactivate NeXus error messages, as creation may fail */ NXmakegroup(nxhandle, "parameters", "NXdata"); NXMEnableErrorReporting(); /* re-enable NeXus error messages */ if (NXopengroup(nxhandle, "parameters", "NXdata") == NX_OK) { NXmakegroup(nxhandle, parameter, "NXnote"); if (NXopengroup(nxhandle, parameter, "NXnote") == NX_OK) { nxprintattr(nxhandle, "type", type); nxprintattr(nxhandle, "default", defval); nxprintattr(nxhandle, "value", value); NXclosegroup(nxhandle); // parameter } else { printf("FAILED to open parameters %s data group \n",parameter); } NXclosegroup(nxhandle); // "parameters" } else { printf("FAILED to open comp/parameters data group \n"); } NXclosegroup(nxhandle); // component } else { printf("FAILED to open comp data group %s\n",component); } NXclosegroup(nxhandle); // components } else { printf("Failed to open NeXus component hierarchy\n"); } NXclosegroup(nxhandle); // instrument } else { printf("Failed to open NeXus instrument hierarchy\n"); } } else { fprintf(stderr,"NO NEXUS FILE\n"); } #endif } /* mccomp_param_nexus */ /******************************************************************************* * mcdatainfo_out_nexus: output detector header * mcdatainfo_out_nexus(detector) create group and write info to NeXus data file * open data:NXdetector then filename:NXdata and write headers/attributes * requires: NXentry to be opened *******************************************************************************/ static void mcdatainfo_out_nexus(NXhandle f, MCDETECTOR detector) { char data_name[CHAR_BUF_LENGTH]; if (!f || !detector.m || mcdisable_output_files) return; strcpy_valid(data_name, strlen(detector.filename) ? detector.filename : detector.component); /* the NXdetector group has been created in mcinfo_out_nexus (siminfo_init) */ if (NXopengroup(f, "instrument", "NXinstrument") == NX_OK) { if (NXopengroup(f, "components", "NXdata") == NX_OK) { NXMDisableErrorReporting(); /* inactivate NeXus error messages, as creation may fail */ NXmakegroup(f, detector.nexuscomp, "NXdata"); if (NXopengroup(f, detector.nexuscomp, "NXdata") == NX_OK) { NXmakegroup(f, "output", "NXdetector"); if (NXopengroup(f, "output", "NXdetector") == NX_OK) { if (NXmakegroup(f, data_name, "NXdata") == NX_OK) { if (NXopengroup(f, data_name, "NXdata") == NX_OK) { /* output metadata (as attributes) ======================================== */ nxprintattr(f, "Date", detector.date); nxprintattr(f, "type", detector.type); nxprintattr(f, "Source", detector.instrument); nxprintattr(f, "component", detector.component); nxprintattr(f, "position", detector.position); nxprintattr(f, "title", detector.title); nxprintattr(f, !mcget_run_num() || mcget_run_num() >= mcget_ncount() ? "Ncount" : "ratio", detector.ncount); if (strlen(detector.filename)) { nxprintattr(f, "filename", detector.filename); } nxprintattr(f, "statistics", detector.statistics); nxprintattr(f, "signal", detector.signal); nxprintattr(f, "values", detector.values); if (detector.rank >= 1) { nxprintattr(f, "xvar", detector.xvar); nxprintattr(f, "yvar", detector.yvar); nxprintattr(f, "xlabel", detector.xlabel); nxprintattr(f, "ylabel", detector.ylabel); if (detector.rank > 1) { nxprintattr(f, "zvar", detector.zvar); nxprintattr(f, "zlabel", detector.zlabel); } } nxprintattr(f, abs(detector.rank)==1 ? "xlimits" : "xylimits", detector.limits); nxprintattr(f, "variables", strcasestr(detector.format, "list") ? detector.ylabel : detector.variables); NXclosegroup(f); // data_name } } } NXclosegroup(f); // output NXclosegroup(f); // detector.nexuscomp } NXclosegroup(f); // components } NXMEnableErrorReporting(); /* re-enable NeXus error messages */ NXclosegroup(f); // instrument } /* NXdetector (instrument) */ } /* mcdatainfo_out_nexus */ /******************************************************************************* * mcdetector_out_axis_nexus: write detector axis into current NXdata * requires: NXdata to be opened *******************************************************************************/ int mcdetector_out_axis_nexus(NXhandle f, char *label, char *var, int rank, long length, double min, double max) { if (!f || length <= 1 || mcdisable_output_files || max == min) return(NX_OK); else { double *axis; axis=malloc(sizeof(double)*length); if (!axis ) { printf("Fatal memory error allocating NeXus axis of length %li, exiting!\n", length); return(NX_ERROR); } char *valid; valid=malloc(sizeof(char)*CHAR_BUF_LENGTH); if (!valid ) { printf("Fatal memory error allocating label axis of length %li, exiting!\n", CHAR_BUF_LENGTH); free(axis); return(NX_ERROR); } int dim=(int)length; int i; int nprimary=1; /* create an axis from [min:max] */ for(i = 0; i < length; i++) axis[i] = min+(max-min)*(i+0.5)/length; /* create the data set */ strcpy_valid(valid, label); NXcompmakedata(f, valid, NX_FLOAT64, 1, &dim, NX_COMPRESSION, &dim); /* open it */ if (NXopendata(f, valid) != NX_OK) { fprintf(stderr, "Warning: could not open axis rank %i '%s' (NeXus)\n", rank, valid); free(axis); free(valid); return(NX_ERROR); } /* put the axis and its attributes */ NXputdata (f, axis); nxprintattr(f, "long_name", label); nxprintattr(f, "short_name", var); NXputattr (f, "axis", &rank, 1, NX_INT32); nxprintattr(f, "units", var); NXputattr (f, "primary", &nprimary, 1, NX_INT32); NXclosedata(f); free(axis); free(valid); return(NX_OK); } } /* mcdetector_out_axis_nexus */ /******************************************************************************* * mcdetector_out_array_nexus: write detector array into current NXdata (1D,2D) * requires: NXdata to be opened *******************************************************************************/ int mcdetector_out_array_nexus(NXhandle f, char *part, double *data, MCDETECTOR detector) { int64_t dims[3]={detector.m,detector.n,detector.p}; /* number of elements to write */ int64_t fulldims[3]={detector.m,detector.n,detector.p}; int signal=1; int exists=0; int64_t current_dims[3]={0,0,0}; int ret=NX_OK; if (!f || !data || !detector.m || mcdisable_output_files) return(NX_OK); /* when this is a list, we set 1st dimension to NX_UNLIMITED for creation */ if (strcasestr(detector.format, "list")) fulldims[0] = NX_UNLIMITED; /* create the data set in NXdata group */ NXMDisableErrorReporting(); /* inactivate NeXus error messages, as creation may fail */ ret = NXcompmakedata64(f, part, NX_FLOAT64, detector.rank, fulldims, NX_COMPRESSION, dims); if (ret != NX_OK) { /* failed: data set already exists */ int datatype=0; int rank=0; exists=1; /* inquire current size of data set (nb of events stored) */ NXopendata(f, part); NXgetinfo64(f, &rank, current_dims, &datatype); NXclosedata(f); } NXMEnableErrorReporting(); /* re-enable NeXus error messages */ /* open the data set */ if (NXopendata(f, part) == NX_ERROR) { fprintf(stderr, "Warning: could not open DataSet %s '%s' (NeXus)\n", part, detector.title); return(NX_ERROR); } if (strcasestr(detector.format, "list")) { current_dims[1] = current_dims[2] = 0; /* set starting location for writing slab */ NXputslab64(f, data, current_dims, dims); if (!exists) printf("Events: \"%s\"\n", strlen(detector.filename) ? detector.filename : detector.component); else printf("Append: \"%s\"\n", strlen(detector.filename) ? detector.filename : detector.component); } else { NXputdata (f, data); } if (strstr(part,"data") || strstr(part, "events")) { NXputattr(f, "signal", &signal, 1, NX_INT32); nxprintattr(f, "short_name", strlen(detector.filename) ? detector.filename : detector.component); } nxprintattr(f, "long_name", "%s '%s'", part, detector.title); NXclosedata(f); return(NX_OK); } /* mcdetector_out_array_nexus */ /******************************************************************************* * mcdetector_out_data_nexus: write detector axes+data into current NXdata * The data:NXdetector is opened, then filename:NXdata * requires: NXentry to be opened *******************************************************************************/ int mcdetector_out_data_nexus(NXhandle f, MCDETECTOR detector) { char data_name[CHAR_BUF_LENGTH]; if (!f || !detector.m || mcdisable_output_files) return(NX_OK); strcpy_valid(data_name, strlen(detector.filename) ? detector.filename : detector.component); NXlink pLink; /* the NXdetector group has been created in mcinfo_out_nexus (siminfo_init) */ if (NXopengroup(f, "instrument", "NXinstrument") == NX_OK) { if (NXopengroup(f, "components", "NXdata") == NX_OK) { if (NXopengroup(f, detector.nexuscomp, "NXdata") == NX_OK) { if (NXopengroup(f, "output", "NXdetector") == NX_OK) { /* the NXdata group has been created in mcdatainfo_out_nexus */ if (NXopengroup(f, data_name, "NXdata") == NX_OK) { MPI_MASTER( nxprintattr(f, "options", strlen(detector.options) ? detector.options : "None"); ); /* write axes, for histogram data sets, not for lists */ if (!strcasestr(detector.format, "list")) { mcdetector_out_axis_nexus(f, detector.xlabel, detector.xvar, 1, detector.m, detector.xmin, detector.xmax); mcdetector_out_axis_nexus(f, detector.ylabel, detector.yvar, 2, detector.n, detector.ymin, detector.ymax); mcdetector_out_axis_nexus(f, detector.zlabel, detector.zvar, 3, detector.p, detector.zmin, detector.zmax); } else { MPI_MASTER( nxprintattr(f, "dataset columns", strlen(detector.ylabel) ? detector.ylabel : "None"); ); } /* write the actual data (appended if already exists) */ if (!strcasestr(detector.format, "list") && !strcasestr(detector.format, "pixels")) { mcdetector_out_array_nexus(f, "data", detector.p1, detector); mcdetector_out_array_nexus(f, "errors", detector.p2, detector); mcdetector_out_array_nexus(f, "ncount", detector.p0, detector); } else if (strcasestr(detector.format, "pixels")) { mcdetector_out_array_nexus( f, "pixels", detector.p1, detector); } else { mcdetector_out_array_nexus( f, "events", detector.p1, detector); } NXclosegroup(f); NXopengroup(f, data_name, "NXdata"); NXgetgroupID(nxhandle, &pLink); NXclosegroup(f); } /* NXdata data_name*/ NXclosegroup(f); } /* NXdetector output */ NXclosegroup(f); } /* NXdata detector.nexuscomp */ NXclosegroup(f); } /* NXdata components */ NXclosegroup(f); } /* NXdata instrument */ if (!strcasestr(detector.format, "pixels")) { if (NXopengroup(f, "data", "NXdetector") == NX_OK) { NXmakelink(nxhandle, &pLink); NXclosegroup(f); } } return(NX_OK); } /* mcdetector_out_array_nexus */ #ifdef USE_MPI /******************************************************************************* * mcdetector_out_list_slaves: slaves send their list data to master which writes * requires: NXentry to be opened * WARNING: this method has a flaw: it requires all nodes to flush the lists * the same number of times. In case one node is just below the buffer size * when finishing (e.g. monitor_nd), it may not trigger save but others may. * Then the number of recv/send is not constant along nodes, and simulation stalls. *******************************************************************************/ MCDETECTOR mcdetector_out_list_slaves(MCDETECTOR detector) { int node_i=0; MPI_MASTER( printf("\n** MPI master gathering slave node list data ** \n"); ); if (mpi_node_rank != mpi_node_root) { /* MPI slave: slaves send their data to master: 2 MPI_Send calls */ /* m, n, p must be sent first, since all slaves do not have the same number of events */ int mnp[3]={detector.m,detector.n,detector.p}; if (mc_MPI_Send(mnp, 3, MPI_INT, mpi_node_root)!= MPI_SUCCESS) fprintf(stderr, "Warning: proc %i to master: MPI_Send mnp list error (mcdetector_out_list_slaves)\n", mpi_node_rank); if (!detector.p1 || mc_MPI_Send(detector.p1, mnp[0]*mnp[1]*mnp[2], MPI_DOUBLE, mpi_node_root) != MPI_SUCCESS) fprintf(stderr, "Warning: proc %i to master: MPI_Send p1 list error: mnp=%i (mcdetector_out_list_slaves)\n", mpi_node_rank, abs(mnp[0]*mnp[1]*mnp[2])); /* slaves are done: sent mnp and p1 */ } /* end slaves */ /* MPI master: receive data from slaves sequentially: 2 MPI_Recv calls */ if (mpi_node_rank == mpi_node_root) { for(node_i=0; node_i 1) { mcdetector_out_list_slaves(detector); } #endif /* USE_MPI */ return(detector); } /* mcdetector_out_2D_nexus */ MCDETECTOR mcdetector_out_3D_nexus(MCDETECTOR detector) { printf("Received detector from %s\n",detector.component); MPI_MASTER( mcdatainfo_out_nexus(nxhandle, detector); mcdetector_out_data_nexus(nxhandle, detector); ); return(detector); } /* mcdetector_out_3D_nexus */ #endif /* USE_NEXUS*/ /* ========================================================================== */ /* Main input functions */ /* DETECTOR_OUT_xD function calls -> ascii or NeXus */ /* ========================================================================== */ /******************************************************************************* * siminfo_init: open SIM and write header *******************************************************************************/ FILE *siminfo_init(FILE *f) { int exists=0; /* check format */ if (!mcformat || !strlen(mcformat) || !strcasecmp(mcformat, "MCSTAS") || !strcasecmp(mcformat, "MCXTRACE") || !strcasecmp(mcformat, "PGPLOT") || !strcasecmp(mcformat, "GNUPLOT") || !strcasecmp(mcformat, "MCCODE") || !strcasecmp(mcformat, "MATLAB")) { mcformat="McCode"; #ifdef USE_NEXUS } else if (strcasestr(mcformat, "NeXus")) { /* Do nothing */ #endif } else { fprintf(stderr, "Warning: You have requested the output format %s which is unsupported by this binary. Resetting to standard %s format.\n",mcformat ,"McCode"); mcformat="McCode"; } /* open the SIM file if not defined yet */ if (siminfo_file || mcdisable_output_files) return (siminfo_file); #ifdef USE_NEXUS /* only master writes NeXus header: calls NXopen(nxhandle) */ if (mcformat && strcasestr(mcformat, "NeXus")) { MPI_MASTER( siminfo_file = mcnew_file(siminfo_name, "h5", &exists); if(!siminfo_file) fprintf(stderr, "Warning: could not open simulation description file '%s'\n", siminfo_name); else mcinfo_out_nexus(nxhandle); ); return(siminfo_file); /* points to nxhandle */ } #endif /* write main description file (only MASTER) */ MPI_MASTER( siminfo_file = mcnew_file(siminfo_name, "sim", &exists); if(!siminfo_file) fprintf(stderr, "Warning: could not open simulation description file '%s'\n", siminfo_name); else { /* write SIM header */ time_t t=time(NULL); siminfo_out("%s simulation description file for %s.\n", MCCODE_NAME, instrument_name); siminfo_out("Date: %s", ctime(&t)); /* includes \n */ siminfo_out("Program: %s\n\n", MCCODE_STRING); siminfo_out("begin instrument: %s\n", instrument_name); mcinfo_out( " ", siminfo_file); siminfo_out("end instrument\n"); siminfo_out("\nbegin simulation: %s\n", dirname); mcruninfo_out(" ", siminfo_file); siminfo_out("end simulation\n"); } ); /* MPI_MASTER */ return (siminfo_file); } /* siminfo_init */ /******************************************************************************* * siminfo_close: close SIM *******************************************************************************/ void siminfo_close() { #ifdef USE_MPI if(mpi_node_rank == mpi_node_root) { #endif if(siminfo_file && !mcdisable_output_files) { #ifdef USE_NEXUS if (mcformat && strcasestr(mcformat, "NeXus")) { time_t t=time(NULL); nxprintf(nxhandle, "end_time", ctime(&t)); nxprintf(nxhandle, "duration", "%li", (long)t-mcstartdate); NXclosegroup(nxhandle); /* NXentry */ NXclose(&nxhandle); } else { #endif fclose(siminfo_file); #ifdef USE_NEXUS } #endif #ifdef USE_MPI } #endif siminfo_file = NULL; } } /* siminfo_close */ /******************************************************************************* * mcdetector_out_0D: wrapper for 0D (single value). * Output single detector/monitor data (p0, p1, p2). * Title is t, component name is c. *******************************************************************************/ MCDETECTOR mcdetector_out_0D(char *t, double p0, double p1, double p2, char *c, Coords posa, Rotation rota, int index) { /* import and perform basic detector analysis (and handle MPI reduce) */ MCDETECTOR detector = detector_import(mcformat, c, (t ? t : MCCODE_STRING " data"), 1, 1, 1, "I", "", "", "I", "", "", 0, 0, 0, 0, 0, 0, c, &p0, &p1, &p2, posa, rota, index); /* write Detector: line */ #ifdef USE_NEXUS if (strcasestr(detector.format, "NeXus")) return(mcdetector_out_0D_nexus(detector)); else #endif return(mcdetector_out_0D_ascii(detector)); } /* mcdetector_out_0D */ /******************************************************************************* * mcdetector_out_1D: wrapper for 1D. * Output 1d detector data (p0, p1, p2) for n bins linearly * distributed across the range x1..x2 (x1 is lower limit of first * bin, x2 is upper limit of last bin). Title is t, axis labels are xl * and yl. File name is f, component name is c. * * t: title * xl: x-label * yl: y-label * xvar: measured variable length * x1: x axus min * x2: x axis max * n: 1d data vector lenght * p0: pntr to start of data block#0 * p1: pntr to start of data block#1 * p2: pntr to start of data block#2 * f: filename * * Not included in the macro, and here forwarded to detector_import: * c: ? * posa: ? *******************************************************************************/ MCDETECTOR mcdetector_out_1D(char *t, char *xl, char *yl, char *xvar, double x1, double x2, long n, double *p0, double *p1, double *p2, char *f, char *c, Coords posa, Rotation rota, int index) { /* import and perform basic detector analysis (and handle MPI_Reduce) */ // detector_import calls mcdetector_statistics, which will return different // MCDETECTOR versions for 1-D data based on the value of mcformat. // MCDETECTOR detector = detector_import(mcformat, c, (t ? t : MCCODE_STRING " 1D data"), n, 1, 1, xl, yl, (n > 1 ? "Signal per bin" : " Signal"), xvar, "(I,I_err)", "I", x1, x2, 0, 0, 0, 0, f, p0, p1, p2, posa, rota, index); /* write Detector: line */ if (!detector.p1 || !detector.m) return(detector); #ifdef USE_NEXUS if (strcasestr(detector.format, "NeXus")) detector = mcdetector_out_1D_nexus(detector); else #endif detector = mcdetector_out_1D_ascii(detector); if (detector.p1 != p1 && detector.p1) { // mcdetector_statistics allocated memory but it hasn't been freed. free(detector.p1); // plus undo the other damage done there: detector.p0 = p0; // was set to NULL detector.p1 = p1; // was set to this_p1 detector.p2 = p2; // was set to NULL detector.m = detector.n; // (e.g., labs(n)) detector.n = 1; // not (n x n) detector.istransposed = n < 0 ? 1 : 0; } return detector; } /* mcdetector_out_1D */ /******************************************************************************* * mcdetector_out_2D: wrapper for 2D. * Special case for list: master creates file first, then slaves append their * blocks without header- * * t: title * xl: x-label * yl: y-label * x1: x axus min * x2: x axis max * y1: y axis min * y2: y axis max * m: dim 1 (x) size * n: dim 2 (y) size * p0: pntr to start of data block#0 * p1: pntr to start of data block#1 * p2: pntr to start of data block#2 * f: filename * * Not included in the macro, and here forwarded to detector_import: * c: ? * posa: ? * rota: ? *******************************************************************************/ MCDETECTOR mcdetector_out_2D(char *t, char *xl, char *yl, double x1, double x2, double y1, double y2, long m, long n, double *p0, double *p1, double *p2, char *f, char *c, Coords posa, Rotation rota, int index) { char xvar[CHAR_BUF_LENGTH]; char yvar[CHAR_BUF_LENGTH]; /* create short axes labels */ if (xl && strlen(xl)) { strncpy(xvar, xl, CHAR_BUF_LENGTH); xvar[2]='\0'; } else strcpy(xvar, "x"); if (yl && strlen(yl)) { strncpy(yvar, yl, CHAR_BUF_LENGTH); yvar[2]='\0'; } else strcpy(yvar, "y"); MCDETECTOR detector; /* import and perform basic detector analysis (and handle MPI_Reduce) */ if (labs(m) == 1) {/* n>1 on Y, m==1 on X: 1D, no X axis*/ detector = detector_import(mcformat, c, (t ? t : MCCODE_STRING " 1D data"), n, 1, 1, yl, "", "Signal per bin", yvar, "(I,Ierr)", "I", y1, y2, x1, x2, 0, 0, f, p0, p1, p2, posa, rota, index); /* write Detector: line */ } else if (labs(n)==1) {/* m>1 on X, n==1 on Y: 1D, no Y axis*/ detector = detector_import(mcformat, c, (t ? t : MCCODE_STRING " 1D data"), m, 1, 1, xl, "", "Signal per bin", xvar, "(I,Ierr)", "I", x1, x2, y1, y2, 0, 0, f, p0, p1, p2, posa, rota, index); /* write Detector: line */ }else { detector = detector_import(mcformat, c, (t ? t : MCCODE_STRING " 2D data"), m, n, 1, xl, yl, "Signal per bin", xvar, yvar, "I", x1, x2, y1, y2, 0, 0, f, p0, p1, p2, posa, rota, index); /* write Detector: line */ } if (!detector.p1 || !detector.m) return(detector); #ifdef USE_NEXUS if (strcasestr(detector.format, "NeXus")) return(mcdetector_out_2D_nexus(detector)); else #endif return(mcdetector_out_2D_ascii(detector)); } /* mcdetector_out_2D */ /******************************************************************************* * mcdetector_out_2D_list: List mode 2D including forwarding "options" from * Monitor_nD * * Special case for list: master creates file first, then slaves append their * blocks without header- * * t: title * xl: x-label * yl: y-label * x1: x axus min * x2: x axis max * y1: y axis min * y2: y axis max * m: dim 1 (x) size * n: dim 2 (y) size * p0: pntr to start of data block#0 * p1: pntr to start of data block#1 * p2: pntr to start of data block#2 * f: filename * * Not included in the macro, and here forwarded to detector_import: * c: ? * posa: ? * rota: ? *******************************************************************************/ MCDETECTOR mcdetector_out_2D_list(char *t, char *xl, char *yl, double x1, double x2, double y1, double y2, long m, long n, double *p0, double *p1, double *p2, char *f, char *c, Coords posa, Rotation rota, char* options, int index) { char xvar[CHAR_BUF_LENGTH]; char yvar[CHAR_BUF_LENGTH]; /* create short axes labels */ if (xl && strlen(xl)) { strncpy(xvar, xl, CHAR_BUF_LENGTH); xvar[2]='\0'; } else strcpy(xvar, "x"); if (yl && strlen(yl)) { strncpy(yvar, yl, CHAR_BUF_LENGTH); yvar[2]='\0'; } else strcpy(yvar, "y"); MCDETECTOR detector; /* import and perform basic detector analysis (and handle MPI_Reduce) */ if (labs(m) == 1) {/* n>1 on Y, m==1 on X: 1D, no X axis*/ detector = detector_import(mcformat, c, (t ? t : MCCODE_STRING " 1D data"), n, 1, 1, yl, "", "Signal per bin", yvar, "(I,Ierr)", "I", y1, y2, x1, x2, 0, 0, f, p0, p1, p2, posa, rota, index); /* write Detector: line */ } else if (labs(n)==1) {/* m>1 on X, n==1 on Y: 1D, no Y axis*/ detector = detector_import(mcformat, c, (t ? t : MCCODE_STRING " 1D data"), m, 1, 1, xl, "", "Signal per bin", xvar, "(I,Ierr)", "I", x1, x2, y1, y2, 0, 0, f, p0, p1, p2, posa, rota, index); /* write Detector: line */ }else { detector = detector_import(mcformat, c, (t ? t : MCCODE_STRING " 2D data"), m, n, 1, xl, yl, "Signal per bin", xvar, yvar, "I", x1, x2, y1, y2, 0, 0, f, p0, p1, p2, posa, rota, index); /* write Detector: line */ } MPI_MASTER( if (strlen(options)) { strcpy(detector.options,options); } else { strcpy(detector.options,"None"); } ); if (!detector.p1 || !detector.m) return(detector); #ifdef USE_NEXUS if (strcasestr(detector.format, "NeXus")) return(mcdetector_out_2D_nexus(detector)); else #endif return(mcdetector_out_2D_ascii(detector)); } /* mcdetector_out_2D_list */ /******************************************************************************* * mcdetector_out_list: wrapper for list output (calls out_2D with mcformat+"list"). * m=number of events, n=size of each event *******************************************************************************/ MCDETECTOR mcdetector_out_list(char *t, char *xl, char *yl, long m, long n, double *p1, char *f, char *c, Coords posa, Rotation rota, char* options, int index) { char format_new[CHAR_BUF_LENGTH]; char *format_org; MCDETECTOR detector; format_org = mcformat; strcpy(format_new, mcformat); strcat(format_new, " list"); mcformat = format_new; detector = mcdetector_out_2D_list(t, xl, yl, 1,labs(m),1,labs(n), m,n, NULL, p1, NULL, f, c, posa,rota,options, index); mcformat = format_org; return(detector); } /******************************************************************************* * mcuse_dir: set data/sim storage directory and create it, * or exit with error if exists ******************************************************************************/ static void mcuse_dir(char *dir) { if (!dir || !strlen(dir)) return; #ifdef MC_PORTABLE fprintf(stderr, "Error: " "Directory output cannot be used with portable simulation (mcuse_dir)\n"); exit(1); #else /* !MC_PORTABLE */ /* handle file://directory URL type */ if (strncmp(dir, "file://", strlen("file://"))) dirname = dir; else dirname = dir+strlen("file://"); #ifdef USE_MPI if(mpi_node_rank == mpi_node_root) { #endif int exists=0; DIR* handle = opendir(dirname); if (handle) { /* Directory exists. */ closedir(handle); exists=1; } if(mkdir(dirname, 0777)) { #ifndef DANSE if(!mcappend) { fprintf(stderr, "Error: unable to create directory '%s' (mcuse_dir)\n", dir); fprintf(stderr, "(Maybe the directory already exists?)\n"); #endif #ifdef USE_MPI MPI_Abort(MPI_COMM_WORLD, -1); #endif exit(-1); } } #ifdef USE_MPI } #endif /* remove trailing PATHSEP (if any) */ while (strlen(dirname) && dirname[strlen(dirname) - 1] == MC_PATHSEP_C) dirname[strlen(dirname) - 1]='\0'; #endif /* !MC_PORTABLE */ } /* mcuse_dir */ /******************************************************************************* * mcinfo: display instrument simulation info to stdout and exit *******************************************************************************/ static void mcinfo(void) { fprintf(stdout, "begin instrument: %s\n", instrument_name); mcinfo_out(" ", stdout); fprintf(stdout, "end instrument\n"); fprintf(stdout, "begin simulation: %s\n", dirname ? dirname : "."); mcruninfo_out(" ", stdout); fprintf(stdout, "end simulation\n"); exit(0); /* includes MPI_Finalize in MPI mode */ } /* mcinfo */ /******************************************************************************* * mcparameterinfo: display instrument parameter info to stdout and exit *******************************************************************************/ static void mcparameterinfo(void) { mcparameterinfo_out(" ", stdout); exit(0); /* includes MPI_Finalize in MPI mode */ } /* mcparameterinfo */ #endif /* ndef MCCODE_R_IO_C */ /* end of the I/O section =================================================== */ /******************************************************************************* * mcset_ncount: set total number of rays to generate *******************************************************************************/ void mcset_ncount(unsigned long long int count) { mcncount = count; } /* mcget_ncount: get total number of rays to generate */ unsigned long long int mcget_ncount(void) { return mcncount; } /* mcget_run_num: get curent number of rays */ /* Within the TRACE scope we are now using _particle->uid directly */ unsigned long long int mcget_run_num() // shuld be (_class_particle* _particle) somehow { /* This function only remains for the few cases outside TRACE where we need to know the number of simulated particles */ return mcrun_num; } /* mcsetn_arg: get ncount from a string argument */ static void mcsetn_arg(char *arg) { mcset_ncount((long long int) strtod(arg, NULL)); } /* mcsetseed: set the random generator seed from a string argument */ static void mcsetseed(char *arg) { mcseed = atol(arg); if(!mcseed) { // srandom(mcseed); //} else { fprintf(stderr, "Error: seed must not be zero (mcsetseed)\n"); exit(1); } } /* Following part is only embedded when not redundent with mccode-r.h ========= */ #ifndef MCCODE_H /* SECTION: MCDISPLAY support. =============================================== */ /******************************************************************************* * Just output MCDISPLAY keywords to be caught by an external plotter client. *******************************************************************************/ void mcdis_magnify(char *what){ // Do nothing here, better use interactive zoom from the tools } void mcdis_line(double x1, double y1, double z1, double x2, double y2, double z2){ printf("MCDISPLAY: multiline(2,%g,%g,%g,%g,%g,%g)\n", x1,y1,z1,x2,y2,z2); } void mcdis_dashed_line(double x1, double y1, double z1, double x2, double y2, double z2, int n){ int i; const double dx = (x2-x1)/(2*n+1); const double dy = (y2-y1)/(2*n+1); const double dz = (z2-z1)/(2*n+1); for(i = 0; i < n+1; i++) mcdis_line(x1 + 2*i*dx, y1 + 2*i*dy, z1 + 2*i*dz, x1 + (2*i+1)*dx, y1 + (2*i+1)*dy, z1 + (2*i+1)*dz); } void mcdis_multiline(int count, ...){ va_list ap; double x,y,z; printf("MCDISPLAY: multiline(%d", count); va_start(ap, count); while(count--) { x = va_arg(ap, double); y = va_arg(ap, double); z = va_arg(ap, double); printf(",%g,%g,%g", x, y, z); } va_end(ap); printf(")\n"); } void mcdis_rectangle(char* plane, double x, double y, double z, double width, double height){ /* draws a rectangle in the plane */ /* x is ALWAYS width and y is ALWAYS height */ if (strcmp("xy", plane)==0) { mcdis_multiline(5, x - width/2, y - height/2, z, x + width/2, y - height/2, z, x + width/2, y + height/2, z, x - width/2, y + height/2, z, x - width/2, y - height/2, z); } else if (strcmp("xz", plane)==0) { mcdis_multiline(5, x - width/2, y, z - height/2, x + width/2, y, z - height/2, x + width/2, y, z + height/2, x - width/2, y, z + height/2, x - width/2, y, z - height/2); } else if (strcmp("yz", plane)==0) { mcdis_multiline(5, x, y - height/2, z - width/2, x, y - height/2, z + width/2, x, y + height/2, z + width/2, x, y + height/2, z - width/2, x, y - height/2, z - width/2); } else { fprintf(stderr, "Error: Definition of plane %s unknown\n", plane); exit(1); } } void mcdis_circle(char *plane, double x, double y, double z, double r){ printf("MCDISPLAY: circle('%s',%g,%g,%g,%g)\n", plane, x, y, z, r); } void mcdis_new_circle(double x, double y, double z, double r, double nx, double ny, double nz){ printf("MCDISPLAY: new_circle(%g,%g,%g,%g,%g,%g,%g)\n", x, y, z, r, nx, ny, nz); } /* Draws a circle with center (x,y,z), radius (r), and in the plane * with normal (nx,ny,nz)*/ void mcdis_Circle(double x, double y, double z, double r, double nx, double ny, double nz){ int i; if(nx==0 && ny && nz==0){ for (i=0;i<24; i++){ mcdis_line(x+r*sin(i*2*PI/24),y,z+r*cos(i*2*PI/24), x+r*sin((i+1)*2*PI/24),y,z+r*cos((i+1)*2*PI/24)); } }else{ double mx,my,mz; /*generate perpendicular vector using (nx,ny,nz) and (0,1,0)*/ vec_prod(mx,my,mz, 0,1,0, nx,ny,nz); NORM(mx,my,mz); /*draw circle*/ for (i=0;i<24; i++){ double ux,uy,uz; double wx,wy,wz; rotate(ux,uy,uz, mx,my,mz, i*2*PI/24, nx,ny,nz); rotate(wx,wy,wz, mx,my,mz, (i+1)*2*PI/24, nx,ny,nz); mcdis_line(x+ux*r,y+uy*r,z+uz*r, x+wx*r,y+wy*r,z+wz*r); } } } /* OLD IMPLEMENTATION draws a box with center at (x, y, z) and width (deltax), height (deltay), length (deltaz) */ void mcdis_legacy_box(double x, double y, double z, double width, double height, double length){ mcdis_rectangle("xy", x, y, z-length/2, width, height); mcdis_rectangle("xy", x, y, z+length/2, width, height); mcdis_line(x-width/2, y-height/2, z-length/2, x-width/2, y-height/2, z+length/2); mcdis_line(x-width/2, y+height/2, z-length/2, x-width/2, y+height/2, z+length/2); mcdis_line(x+width/2, y-height/2, z-length/2, x+width/2, y-height/2, z+length/2); mcdis_line(x+width/2, y+height/2, z-length/2, x+width/2, y+height/2, z+length/2); } /* NEW 3D IMPLEMENTATION OF BOX SUPPORTS HOLLOW ALSO draws a box with center at (x, y, z) and width (deltax), height (deltay), length (deltaz) */ void mcdis_box(double x, double y, double z, double width, double height, double length, double thickness, double nx, double ny, double nz){ if (mcdotrace==2) { printf("MCDISPLAY: box(%g,%g,%g,%g,%g,%g,%g,%g,%g,%g)\n", x, y, z, width, height, length, thickness, nx, ny, nz); } else { mcdis_legacy_box(x, y, z, width, height, length); if (thickness) mcdis_legacy_box(x, y, z, width-thickness, height-thickness, length); } } /* OLD IMPLEMENTATION Draws a cylinder with center at (x,y,z) with extent (r,height). * The cylinder axis is along the vector nx,ny,nz. */ void mcdis_legacy_cylinder( double x, double y, double z, double r, double height, int N, double nx, double ny, double nz){ int i; /*no lines make little sense - so trigger the default*/ if(N<=0) N=5; NORM(nx,ny,nz); double h_2=height/2.0; mcdis_Circle(x+nx*h_2,y+ny*h_2,z+nz*h_2,r,nx,ny,nz); mcdis_Circle(x-nx*h_2,y-ny*h_2,z-nz*h_2,r,nx,ny,nz); double mx,my,mz; /*generate perpendicular vector using (nx,ny,nz) and (0,1,0)*/ if(nx==0 && ny && nz==0){ mx=my=0;mz=1; }else{ vec_prod(mx,my,mz, 0,1,0, nx,ny,nz); NORM(mx,my,mz); } /*draw circle*/ for (i=0; i<24; i++){ double ux,uy,uz; rotate(ux,uy,uz, mx,my,mz, i*2*PI/24, nx,ny,nz); mcdis_line(x+nx*h_2+ux*r, y+ny*h_2+uy*r, z+nz*h_2+uz*r, x-nx*h_2+ux*r, y-ny*h_2+uy*r, z-nz*h_2+uz*r); } } /* NEW 3D IMPLEMENTATION ALSO SUPPORTING HOLLOW Draws a cylinder with center at (x,y,z) with extent (r,height). * The cylinder axis is along the vector nx,ny,nz.*/ void mcdis_cylinder( double x, double y, double z, double r, double height, double thickness, double nx, double ny, double nz){ if (mcdotrace==2) { printf("MCDISPLAY: cylinder(%g, %g, %g, %g, %g, %g, %g, %g, %g)\n", x, y, z, r, height, thickness, nx, ny, nz); } else { mcdis_legacy_cylinder(x, y, z, r, height, 12, nx, ny, nz); } } /* Draws a cone with center at (x,y,z) with extent (r,height). * The cone axis is along the vector nx,ny,nz.*/ void mcdis_cone( double x, double y, double z, double r, double height, double nx, double ny, double nz){ if (mcdotrace==2) { printf("MCDISPLAY: cone(%g, %g, %g, %g, %g, %g, %g, %g)\n", x, y, z, r, height, nx, ny, nz); } else { mcdis_Circle(x, y, z, r, nx, ny, nz); mcdis_Circle(x+0.25*height*nx, y+0.25*height*ny, z+0.25*height*nz, 0.75*r, nx, ny, nz); mcdis_Circle(x+0.5*height*nx, y+0.5*height*ny, z+0.5*height*nz, 0.5*r, nx, ny, nz); mcdis_Circle(x+0.75*height*nx, y+0.75*height*ny, z+0.75*height*nz, 0.25*r, nx, ny, nz); mcdis_line(x, y, z, x+height*nx, y+height*ny, z+height*nz); } } /* Draws a disc with center at (x,y,z) with extent (r). * The disc axis is along the vector nx,ny,nz.*/ void mcdis_disc( double x, double y, double z, double r, double nx, double ny, double nz){ printf("MCDISPLAY: disc(%g, %g, %g, %g, %g, %g, %g)\n", x, y, z, r, nx, ny, nz); } /* Draws a annulus with center at (x,y,z) with extent (outer_radius) and remove inner_radius. * The annulus axis is along the vector nx,ny,nz.*/ void mcdis_annulus( double x, double y, double z, double outer_radius, double inner_radius, double nx, double ny, double nz){ printf("MCDISPLAY: annulus(%g, %g, %g, %g, %g, %g, %g, %g)\n", x, y, z, outer_radius, inner_radius, nx, ny, nz); } /* draws a sphere with center at (x,y,z) with extent (r)*/ void mcdis_sphere(double x, double y, double z, double r){ if (mcdotrace==2) { printf("MCDISPLAY: sphere(%g,%g,%g,%g)\n", x, y, z, r); } else { double nx,ny,nz; int i; int N=12; nx=0;ny=0;nz=1; mcdis_Circle(x,y,z,r,nx,ny,nz); for (i=1;i 3) { /* Split in triangles - as many as polygon rank */ faceSize=count; vtxSize=count+1; } else { faceSize=1; vtxSize=count; } for (int i = 0; i < faceSize;) { int num_indices = 3; estimated_size += FACE_OVERHEAD_BASE + num_indices * FACE_INDEX_OVERHEAD; i += num_indices + 1; } char *json_string = malloc(estimated_size); if (json_string == NULL) { fprintf(stderr, "Memory allocation failed.\n"); return; } char *ptr = json_string; ptr += sprintf(ptr, "{ \"vertices\": ["); if (count==3) { // Single, basic triangle ptr += sprintf(ptr, "[%g, %g, %g], [%g, %g, %g], [%g, %g, %g]", x[0], y[0], z[0], x[1], y[1], z[1], x[2], y[2], z[2]); } else { for (int i = 0; i < vtxSize-1; i++) { ptr += sprintf(ptr, "[%g, %g, %g]", x[i], y[i], z[i]); if (i < vtxSize - 2) { ptr += sprintf(ptr, ", "); } else { ptr += sprintf(ptr, ", [%g, %g, %g]", x0, y0, z0); } } } ptr += sprintf(ptr, "], \"faces\": ["); if (count==3) { // Single, basic triangle, 1 face... ptr += sprintf(ptr, "{ \"face\": ["); ptr += sprintf(ptr, "0, 1, 2"); ptr += sprintf(ptr, "]}"); } else { for (int i = 0; i < faceSize; i++) { int num = 3; ptr += sprintf(ptr, "{ \"face\": ["); if (i < faceSize - 1) { ptr += sprintf(ptr, "%d, %d, %d",i,i+1,count); } else { ptr += sprintf(ptr, "%d, %d, %d",i,count,0); } ptr += sprintf(ptr, "]}"); if (i < faceSize-1) { ptr += sprintf(ptr, ", "); } } } ptr += sprintf(ptr, "]}"); mcdis_polyhedron(json_string); free(json_string); } free(x);free(y);free(z); } /* END NEW POLYGON IMPLEMENTATION*/ /* void mcdis_polygon(double x1, double y1, double z1, double x2, double y2, double z2){ printf("MCDISPLAY: polygon(2,%g,%g,%g,%g,%g,%g)\n", x1,y1,z1,x2,y2,z2); } */ /* SECTION: coordinates handling ============================================ */ /******************************************************************************* * Since we use a lot of geometric calculations using Cartesian coordinates, * we collect some useful routines here. However, it is also permissible to * work directly on the underlying struct coords whenever that is most * convenient (that is, the type Coords is not abstract). * * Coordinates are also used to store rotation angles around x/y/z axis. * * Since coordinates are used much like a basic type (such as double), the * structure itself is passed and returned, rather than a pointer. * * At compile-time, the values of the coordinates may be unknown (for example * a motor position). Hence coordinates are general expressions and not simple * numbers. For this we used the type Coords_exp which has three CExp * fields. For runtime (or calculations possible at compile time), we use * Coords which contains three double fields. *******************************************************************************/ /* coords_set: Assign coordinates. */ Coords coords_set(MCNUM x, MCNUM y, MCNUM z) { Coords a; a.x = x; a.y = y; a.z = z; return a; } /* coords_get: get coordinates. Required when 'x','y','z' are #defined as ray pars */ Coords coords_get(Coords a, MCNUM *x, MCNUM *y, MCNUM *z) { *x = a.x; *y = a.y; *z = a.z; return a; } /* coords_add: Add two coordinates. */ Coords coords_add(Coords a, Coords b) { Coords c; c.x = a.x + b.x; c.y = a.y + b.y; c.z = a.z + b.z; if (fabs(c.z) < 1e-14) c.z=0.0; return c; } /* coords_sub: Subtract two coordinates. */ Coords coords_sub(Coords a, Coords b) { Coords c; c.x = a.x - b.x; c.y = a.y - b.y; c.z = a.z - b.z; if (fabs(c.z) < 1e-14) c.z=0.0; return c; } /* coords_neg: Negate coordinates. */ Coords coords_neg(Coords a) { Coords b; b.x = -a.x; b.y = -a.y; b.z = -a.z; return b; } /* coords_scale: Scale a vector. */ Coords coords_scale(Coords b, double scale) { Coords a; a.x = b.x*scale; a.y = b.y*scale; a.z = b.z*scale; return a; } /* coords_sp: Scalar product: a . b */ double coords_sp(Coords a, Coords b) { double value; value = a.x*b.x + a.y*b.y + a.z*b.z; return value; } /* coords_xp: Cross product: a = b x c. */ Coords coords_xp(Coords b, Coords c) { Coords a; a.x = b.y*c.z - c.y*b.z; a.y = b.z*c.x - c.z*b.x; a.z = b.x*c.y - c.x*b.y; return a; } /* coords_len: Gives length of coords set. */ double coords_len(Coords a) { return sqrt(a.x*a.x + a.y*a.y + a.z*a.z); } /* coords_mirror: Mirror a in plane (through the origin) defined by normal n*/ Coords coords_mirror(Coords a, Coords n) { double t = scalar_prod(n.x, n.y, n.z, n.x, n.y, n.z); Coords b; if (t!=1) { t = sqrt(t); n.x /= t; n.y /= t; n.z /= t; } t=scalar_prod(a.x, a.y, a.z, n.x, n.y, n.z); b.x = a.x-2*t*n.x; b.y = a.y-2*t*n.y; b.z = a.z-2*t*n.z; return b; } /* coords_print: Print out vector values. */ void coords_print(Coords a) { #ifndef OPENACC fprintf(stdout, "(%f, %f, %f)\n", a.x, a.y, a.z); #endif return; } mcstatic void coords_norm(Coords* c) { double temp = coords_sp(*c,*c); // Skip if we will end dividing by zero if (temp == 0) return; temp = sqrt(temp); c->x /= temp; c->y /= temp; c->z /= temp; } /* coords_test_zero: check if zero vector*/ int coords_test_zero(Coords a){ return ( a.x==0 && a.y==0 && a.z==0 ); } /******************************************************************************* * The Rotation type implements a rotation transformation of a coordinate * system in the form of a double[3][3] matrix. * * Contrary to the Coords type in coords.c, rotations are passed by * reference. Functions that yield new rotations do so by writing to an * explicit result parameter; rotations are not returned from functions. The * reason for this is that arrays cannot by returned from functions (though * structures can; thus an alternative would have been to wrap the * double[3][3] array up in a struct). Such are the ways of C programming. * * A rotation represents the tranformation of the coordinates of a vector when * changing between coordinate systems that are rotated with respect to each * other. For example, suppose that coordinate system Q is rotated 45 degrees * around the Z axis with respect to coordinate system P. Let T be the * rotation transformation representing a 45 degree rotation around Z. Then to * get the coordinates of a vector r in system Q, apply T to the coordinates * of r in P. If r=(1,0,0) in P, it will be (sqrt(1/2),-sqrt(1/2),0) in * Q. Thus we should be careful when interpreting the sign of rotation angles: * they represent the rotation of the coordinate systems, not of the * coordinates (which has opposite sign). *******************************************************************************/ /******************************************************************************* * rot_set_rotation: Get transformation for rotation first phx around x axis, * then phy around y, then phz around z. *******************************************************************************/ void rot_set_rotation(Rotation t, double phx, double phy, double phz) { if ((phx == 0) && (phy == 0) && (phz == 0)) { t[0][0] = 1.0; t[0][1] = 0.0; t[0][2] = 0.0; t[1][0] = 0.0; t[1][1] = 1.0; t[1][2] = 0.0; t[2][0] = 0.0; t[2][1] = 0.0; t[2][2] = 1.0; } else { double cx = cos(phx); double sx = sin(phx); double cy = cos(phy); double sy = sin(phy); double cz = cos(phz); double sz = sin(phz); t[0][0] = cy*cz; t[0][1] = sx*sy*cz + cx*sz; t[0][2] = sx*sz - cx*sy*cz; t[1][0] = -cy*sz; t[1][1] = cx*cz - sx*sy*sz; t[1][2] = sx*cz + cx*sy*sz; t[2][0] = sy; t[2][1] = -sx*cy; t[2][2] = cx*cy; } } /******************************************************************************* * rot_test_identity: Test if rotation is identity *******************************************************************************/ int rot_test_identity(Rotation t) { return (t[0][0] + t[1][1] + t[2][2] == 3); } /******************************************************************************* * rot_mul: Matrix multiplication of transformations (this corresponds to * combining transformations). After rot_mul(T1, T2, T3), doing T3 is * equal to doing first T2, then T1. * Note that T3 must not alias (use the same array as) T1 or T2. *******************************************************************************/ void rot_mul(Rotation t1, Rotation t2, Rotation t3) { if (rot_test_identity(t1)) { rot_copy(t3, t2); } else if (rot_test_identity(t2)) { rot_copy(t3, t1); } else { int i,j; for(i = 0; i < 3; i++) for(j = 0; j < 3; j++) t3[i][j] = t1[i][0]*t2[0][j] + t1[i][1]*t2[1][j] + t1[i][2]*t2[2][j]; } } /******************************************************************************* * rot_copy: Copy a rotation transformation (arrays cannot be assigned in C). *******************************************************************************/ void rot_copy(Rotation dest, Rotation src) { int i,j; for(i = 0; i < 3; i++) for(j = 0; j < 3; j++) dest[i][j] = src[i][j]; } /******************************************************************************* * rot_transpose: Matrix transposition, which is inversion for Rotation matrices *******************************************************************************/ void rot_transpose(Rotation src, Rotation dst) { dst[0][0] = src[0][0]; dst[0][1] = src[1][0]; dst[0][2] = src[2][0]; dst[1][0] = src[0][1]; dst[1][1] = src[1][1]; dst[1][2] = src[2][1]; dst[2][0] = src[0][2]; dst[2][1] = src[1][2]; dst[2][2] = src[2][2]; } /******************************************************************************* * rot_apply: returns t*a *******************************************************************************/ Coords rot_apply(Rotation t, Coords a) { Coords b; if (rot_test_identity(t)) { return a; } else { b.x = t[0][0]*a.x + t[0][1]*a.y + t[0][2]*a.z; b.y = t[1][0]*a.x + t[1][1]*a.y + t[1][2]*a.z; b.z = t[2][0]*a.x + t[2][1]*a.y + t[2][2]*a.z; return b; } } /** * Pretty-printing of rotation matrices. */ void rot_print(Rotation rot) { printf("[ %4.2f %4.2f %4.2f ]\n", rot[0][0], rot[0][1], rot[0][2]); printf("[ %4.2f %4.2f %4.2f ]\n", rot[1][0], rot[1][1], rot[1][2]); printf("[ %4.2f %4.2f %4.2f ]\n\n", rot[2][0], rot[2][1], rot[2][2]); } /** * Vector product: used by vec_prod (mccode-r.h). Use coords_xp for Coords. */ void vec_prod_func(double *x, double *y, double *z, double x1, double y1, double z1, double x2, double y2, double z2) { *x = (y1)*(z2) - (y2)*(z1); *y = (z1)*(x2) - (z2)*(x1); *z = (x1)*(y2) - (x2)*(y1); } /** * Scalar product: use coords_sp for Coords. */ double scalar_prod( double x1, double y1, double z1, double x2, double y2, double z2) { return ((x1 * x2) + (y1 * y2) + (z1 * z2)); } mcstatic void norm_func(double *x, double *y, double *z) { double temp = (*x * *x) + (*y * *y) + (*z * *z); if (temp != 0) { temp = sqrt(temp); *x /= temp; *y /= temp; *z /= temp; } } /* SECTION: GPU algorithms ================================================== */ /* * Divide-and-conquer strategy for parallelizing this task: Sort absorbed * particles last. * * particles: the particle array, required to checking _absorbed * pbuffer: same-size particle buffer array required for parallel sort * len: sorting area-of-interest size (e.g. from previous calls) * buffer_len: total array size * flag_split: if set, multiply live particles into absorbed slots, up to buffer_len * multiplier: output arg, becomes the SPLIT multiplier if flag_split is set */ #ifdef FUNNEL long sort_absorb_last(_class_particle* particles, _class_particle* pbuffer, long len, long buffer_len, long flag_split, long* multiplier) { #define SAL_THREADS 1024 // num parallel sections if (len_absorbed)); // return (no SPLIT) if (flag_split != 1) return accumlen; // SPLIT - repeat the non-absorbed block N-1 times, where len % accumlen = N + R int mult = buffer_len / accumlen; // TODO: possibly use a new arg, bufferlen, rather than len // not enough space for full-block split, return if (mult <= 1) return accumlen; // copy non-absorbed block #pragma acc parallel loop present(particles[0:buffer_len]) for (long tidx = 0; tidx < accumlen; tidx++) { // tidx: thread index randstate_t randstate[7]; _class_particle sourcebuffer; _class_particle targetbuffer; // assign reduced weight to all particles particles[tidx].p=particles[tidx].p/mult; #pragma acc loop seq for (long bidx = 1; bidx < mult; bidx++) { // bidx: block index // preserve absorbed particle (for randstate) sourcebuffer = particles[bidx*accumlen + tidx]; // buffer full particle struct targetbuffer = particles[tidx]; // reassign previous randstate targetbuffer.randstate[0] = sourcebuffer.randstate[0]; targetbuffer.randstate[1] = sourcebuffer.randstate[1]; targetbuffer.randstate[2] = sourcebuffer.randstate[2]; targetbuffer.randstate[3] = sourcebuffer.randstate[3]; targetbuffer.randstate[4] = sourcebuffer.randstate[4]; targetbuffer.randstate[5] = sourcebuffer.randstate[5]; targetbuffer.randstate[6] = sourcebuffer.randstate[6]; // apply particles[bidx*accumlen + tidx] = targetbuffer; } } // set out split multiplier value *multiplier = mult; // return expanded array size return accumlen * mult; } #endif /* * Fallback serial version of the one above. */ long sort_absorb_last_serial(_class_particle* particles, long len) { long i = 0; long j = len - 1; _class_particle pbuffer; // bubble while (i < j) { while (!particles[i]._absorbed && ix; b.y = particle->y; b.z = particle->z; c = rot_apply(t, b); b = coords_add(c, a); particle->x = b.x; particle->y = b.y; particle->z = b.z; #if MCCODE_PARTICLE_CODE == 2112 if (particle->vz != 0.0 || particle->vx != 0.0 || particle->vy != 0.0) mccoordschange_polarisation(t, &(particle->vx), &(particle->vy), &(particle->vz)); if (particle->sz != 0.0 || particle->sx != 0.0 || particle->sy != 0.0) mccoordschange_polarisation(t, &(particle->sx), &(particle->sy), &(particle->sz)); #elif MCCODE_PARTICLE_CODE == 22 if (particle->kz != 0.0 || particle->kx != 0.0 || particle->ky != 0.0) mccoordschange_polarisation(t, &(particle->kx), &(particle->ky), &(particle->kz)); if (particle->Ez != 0.0 || particle->Ex != 0.0 || particle->Ey != 0.0) mccoordschange_polarisation(t, &(particle->Ex), &(particle->Ey), &(particle->Ez)); #endif } /******************************************************************************* * mccoordschange_polarisation: applies rotation to vector (sx sy sz) *******************************************************************************/ void mccoordschange_polarisation(Rotation t, double *sx, double *sy, double *sz) { Coords b, c; b.x = *sx; b.y = *sy; b.z = *sz; c = rot_apply(t, b); *sx = c.x; *sy = c.y; *sz = c.z; } /* SECTION: vector math ==================================================== */ /* normal_vec_func: Compute normal vector to (x,y,z). */ void normal_vec(double *nx, double *ny, double *nz, double x, double y, double z) { double ax = fabs(x); double ay = fabs(y); double az = fabs(z); double l; if(x == 0 && y == 0 && z == 0) { *nx = 0; *ny = 0; *nz = 0; return; } if(ax < ay) { if(ax < az) { /* Use X axis */ l = sqrt(z*z + y*y); *nx = 0; *ny = z/l; *nz = -y/l; return; } } else { if(ay < az) { /* Use Y axis */ l = sqrt(z*z + x*x); *nx = z/l; *ny = 0; *nz = -x/l; return; } } /* Use Z axis */ l = sqrt(y*y + x*x); *nx = y/l; *ny = -x/l; *nz = 0; } /* normal_vec */ /******************************************************************************* * solve_2nd_order: second order equation solve: A*t^2 + B*t + C = 0 * solve_2nd_order(&t1, NULL, A,B,C) * returns 0 if no solution was found, or set 't1' to the smallest positive * solution. * solve_2nd_order(&t1, &t2, A,B,C) * same as with &t2=NULL, but also returns the second solution. * EXAMPLE usage for intersection of a trajectory with a plane in gravitation * field (gx,gy,gz): * The neutron starts at point r=(x,y,z) with velocityv=(vx vy vz). The plane * has a normal vector n=(nx,ny,nz) and contains the point W=(wx,wy,wz). * The problem consists in solving the 2nd order equation: * 1/2.n.g.t^2 + n.v.t + n.(r-W) = 0 * so that A = 0.5 n.g; B = n.v; C = n.(r-W); * Without acceleration, t=-n.(r-W)/n.v ******************************************************************************/ int solve_2nd_order_old(double *t1, double *t2, double A, double B, double C) { int ret=0; if (!t1) return 0; *t1 = 0; if (t2) *t2=0; if (fabs(A) < 1E-10) /* approximate to linear equation: A ~ 0 */ { if (B) { *t1 = -C/B; ret=1; if (t2) *t2=*t1; } /* else no intersection: A=B=0 ret=0 */ } else { double D; D = B*B - 4*A*C; if (D >= 0) /* Delta > 0: two solutions */ { double sD, dt1, dt2; sD = sqrt(D); dt1 = (-B + sD)/2/A; dt2 = (-B - sD)/2/A; /* we identify very small values with zero */ if (fabs(dt1) < 1e-10) dt1=0.0; if (fabs(dt2) < 1e-10) dt2=0.0; /* now we choose the smallest positive solution */ if (dt1<=0.0 && dt2>0.0) ret=2; /* dt2 positive */ else if (dt2<=0.0 && dt1>0.0) ret=1; /* dt1 positive */ else if (dt1> 0.0 && dt2>0.0) { if (dt1 < dt2) ret=1; else ret=2; } /* all positive: min(dt1,dt2) */ /* else two solutions are negative. ret=-1 */ if (ret==1) { *t1 = dt1; if (t2) *t2=dt2; } else { *t1 = dt2; if (t2) *t2=dt1; } ret=2; /* found 2 solutions and t1 is the positive one */ } /* else Delta <0: no intersection. ret=0 */ } return(ret); } /* solve_2nd_order */ int solve_2nd_order(double *t0, double *t1, double A, double B, double C){ int retval=0; double sign=copysign(1.0,B); double dt0,dt1; dt0=0; dt1=0; if(t1){ *t1=0;} /*protect against rounding errors by locally equating DBL_EPSILON with 0*/ if (fabs(A)=0){ dt0=(-B - sign*sqrt(B*B-4*A*C))/(2*A); dt1=C/(A*dt0); retval=2; }else{ /*no real roots*/ retval=0; } } /*sort the solutions*/ if (retval==1){ /*put both solutions in t0 and t1*/ *t0=dt0; if(t1) *t1=dt1; }else{ /*we have two solutions*/ /*swap if both are positive and t1 smaller than t0 or t1 the only positive*/ int swap=0; if(dt1>0 && ( dt1) * * If height or width is zero, choose random direction in full 4PI, no target. * * Traditionally, this routine had the name randvec_target_rect - this is now a * a define (see mcstas-r.h) pointing here. If you use the old rouine, you are NOT * taking the local emmission coordinate into account. *******************************************************************************/ void _randvec_target_rect_real(double *xo, double *yo, double *zo, double *solid_angle, double xi, double yi, double zi, double width, double height, Rotation A, double lx, double ly, double lz, int order, _class_particle* _particle) { double dx, dy, dist, dist_p, nx, ny, nz, mx, my, mz, n_norm, m_norm; double cos_theta; Coords tmp; Rotation Ainverse; rot_transpose(A, Ainverse); if(height == 0.0 || width == 0.0) { randvec_target_circle(xo, yo, zo, solid_angle, xi, yi, zi, 0); return; } else { /* Now choose point uniformly on rectangle within width x height */ dx = width*randpm1()/2.0; dy = height*randpm1()/2.0; /* Determine distance to target plane*/ dist = sqrt(xi*xi + yi*yi + zi*zi); /* Go to global coordinate system */ tmp = coords_set(xi, yi, zi); tmp = rot_apply(Ainverse, tmp); coords_get(tmp, &xi, &yi, &zi); /* Determine vector normal to trajectory axis (z) and gravity [0 1 0] */ vec_prod(nx, ny, nz, xi, yi, zi, 0, 1, 0); /* This now defines the x-axis, normalize: */ n_norm=sqrt(nx*nx + ny*ny + nz*nz); nx = nx/n_norm; ny = ny/n_norm; nz = nz/n_norm; /* Now, determine our y-axis (vertical in many cases...) */ vec_prod(mx, my, mz, xi, yi, zi, nx, ny, nz); m_norm=sqrt(mx*mx + my*my + mz*mz); mx = mx/m_norm; my = my/m_norm; mz = mz/m_norm; /* Our output, random vector can now be defined by linear combination: */ *xo = xi + dx * nx + dy * mx; *yo = yi + dx * ny + dy * my; *zo = zi + dx * nz + dy * mz; /* Go back to local coordinate system */ tmp = coords_set(*xo, *yo, *zo); tmp = rot_apply(A, tmp); coords_get(tmp, &*xo, &*yo, &*zo); /* Go back to local coordinate system */ tmp = coords_set(xi, yi, zi); tmp = rot_apply(A, tmp); coords_get(tmp, &xi, &yi, &zi); if (solid_angle) { /* Calculate vector from local point to remote random point */ lx = *xo - lx; ly = *yo - ly; lz = *zo - lz; dist_p = sqrt(lx*lx + ly*ly + lz*lz); /* Adjust the 'solid angle' */ /* 1/r^2 to the chosen point times cos(\theta) between the normal */ /* vector of the target rectangle and direction vector of the chosen point. */ cos_theta = (xi * lx + yi * ly + zi * lz) / (dist * dist_p); *solid_angle = width * height / (dist_p * dist_p); int counter; for (counter = 0; counter < order; counter++) { *solid_angle = *solid_angle * cos_theta; } } } } /* randvec_target_rect_real */ /* SECTION: random numbers ================================================== How to add a new RNG: - Use an rng with a manegable state vector, e.g. of lengt 4 or 7. The state will sit on the particle struct as a "randstate_t state[RANDSTATE_LEN]" - If the rng has a long state (as MT), set an empty "srandom" and initialize it explicitly using the appropriate define (RNG_ALG) - Add a seed and a random function (the transforms will be reused) - Write the proper defines in mccode-r.h, e.g. randstate_t and RANDSTATE_LEN, srandom and random. - Compile using -DRNG_ALG= ============================================================================= */ /* "Mersenne Twister", by Makoto Matsumoto and Takuji Nishimura. */ /* See http://www.math.keio.ac.jp/~matumoto/emt.html for original source. */ /* A C-program for MT19937, with initialization improved 2002/1/26. Coded by Takuji Nishimura and Makoto Matsumoto. Before using, initialize the state by using mt_srandom(seed) or init_by_array(init_key, key_length). Copyright (C) 1997 - 2002, Makoto Matsumoto and Takuji Nishimura, All rights reserved. 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Any feedback is very welcome. http://www.math.keio.ac.jp/matumoto/emt.html email: matumoto@math.keio.ac.jp */ #include #include // for uint32_t #include // for size_t /* Period parameters */ #define N 624 #define M 397 #define MATRIX_A 0x9908b0dfU /* constant vector a */ #define UPPER_MASK 0x80000000U /* most significant w-r bits */ #define LOWER_MASK 0x7fffffffU /* least significant r bits */ static uint32_t mt[N]; /* the array for the state vector */ static int mti = N + 1; /* mti==N+1 means mt[N] is not initialized */ // Required for compatibility with common RNG interface (e.g., kiss/mt polymorphism) void mt_srandom_empty(void) {} // Initializes mt[N] with a seed void mt_srandom(uint32_t seed) { mt[0] = seed; for (mti = 1; mti < N; mti++) { mt[mti] = 1812433253U * (mt[mti-1] ^ (mt[mti-1] >> 30)) + mti; /* See Knuth TAOCP Vol2. 3rd Ed. P.106 for multiplier. */ /* In the previous versions, MSBs of the seed affect */ /* only MSBs of the array mt[]. */ /* 2002/01/09 modified by Makoto Matsumoto */ mt[mti] &= 0xffffffffU; /* for >32 bit machines */ } } /* Initialize by an array with array-length. Init_key is the array for initializing keys. key_length is its length. */ void init_by_array(uint32_t init_key[], size_t key_length) { size_t i = 1, j = 0, k; mt_srandom(19650218U); k = (N > key_length ? N : key_length); for (; k; k--) { mt[i] = (mt[i] ^ ((mt[i-1] ^ (mt[i-1] >> 30)) * 1664525U)) + init_key[j] + (uint32_t)j; mt[i] &= 0xffffffffU; i++; j++; if (i >= N) { mt[0] = mt[N - 1]; i = 1; } if (j >= key_length) j = 0; } for (k = N - 1; k; k--) { mt[i] = (mt[i] ^ ((mt[i-1] ^ (mt[i-1] >> 30)) * 1566083941U)) - (uint32_t)i; mt[i] &= 0xffffffffU; i++; if (i >= N) { mt[0] = mt[N - 1]; i = 1; } } mt[0] = 0x80000000U; /* MSB is 1; ensuring non-zero initial array */ } // Generates a random number on [0, 0xffffffff]-interval uint32_t mt_random(void) { uint32_t y; static const uint32_t mag01[2] = { 0x0U, MATRIX_A }; /* mag01[x] = x * MATRIX_A for x=0,1 */ if (mti >= N) { /* generate N words at one time */ int kk; if (mti == N + 1) /* if mt_srandom() has not been called, */ mt_srandom(5489U); /* a default initial seed is used */ for (kk = 0; kk < N - M; kk++) { y = (mt[kk] & UPPER_MASK) | (mt[kk + 1] & LOWER_MASK); mt[kk] = mt[kk + M] ^ (y >> 1) ^ mag01[y & 0x1U]; } for (; kk < N - 1; kk++) { y = (mt[kk] & UPPER_MASK) | (mt[kk + 1] & LOWER_MASK); mt[kk] = mt[kk + (M - N)] ^ (y >> 1) ^ mag01[y & 0x1U]; } y = (mt[N - 1] & UPPER_MASK) | (mt[0] & LOWER_MASK); mt[N - 1] = mt[M - 1] ^ (y >> 1) ^ mag01[y & 0x1U]; mti = 0; } y = mt[mti++]; /* Tempering */ y ^= (y >> 11); y ^= (y << 7) & 0x9d2c5680U; y ^= (y << 15) & 0xefc60000U; y ^= (y >> 18); return y; } #undef N #undef M #undef MATRIX_A #undef UPPER_MASK #undef LOWER_MASK /* End of "Mersenne Twister". */ /* KISS From: http://www.helsbreth.org/random/rng_kiss.html Scott Nelson 1999 Based on Marsaglia's KISS or (KISS+SWB) KISS - Keep it Simple Stupid PRNG the idea is to use simple, fast, individually promising generators to get a composite that will be fast, easy to code have a very long period and pass all the tests put to it. The three components of KISS are x(n)=a*x(n-1)+1 mod 2^32 y(n)=y(n-1)(I+L^13)(I+R^17)(I+L^5), z(n)=2*z(n-1)+z(n-2) +carry mod 2^32 The y's are a shift register sequence on 32bit binary vectors period 2^32-1; The z's are a simple multiply-with-carry sequence with period 2^63+2^32-1. The period of KISS is thus 2^32*(2^32-1)*(2^63+2^32-1) > 2^127 In 2025 adapted for consistent 64-bit behavior across platforms. */ /* the KISS state is stored as a vector of 7 uint64_t */ /* 0 1 2 3 4 5 6 */ /* [ x, y, z, w, carry, k, m ] */ uint64_t *kiss_srandom(uint64_t state[7], uint64_t seed) { if (seed == 0) seed = 1ull; state[0] = seed | 1ull; // x state[1] = seed | 2ull; // y state[2] = seed | 4ull; // z state[3] = seed | 8ull; // w state[4] = 0ull; // carry state[5] = 0ull; // k state[6] = 0ull; // m return state; } uint64_t kiss_random(uint64_t state[7]) { // Linear congruential generator state[0] = state[0] * 69069ull + 1ull; // Xorshift state[1] ^= state[1] << 13ull; state[1] ^= state[1] >> 17ull; state[1] ^= state[1] << 5ull; // Multiply-with-carry state[5] = (state[2] >> 2ull) + (state[3] >> 3ull) + (state[4] >> 2ull); state[6] = state[3] + state[3] + state[2] + state[4]; state[2] = state[3]; state[3] = state[6]; state[4] = state[5] >> 62ull; // Top bit of carry (adjusted for 64-bit) return state[0] + state[1] + state[3]; } /* end of "KISS" rng */ /* FAST KISS in another implementation (Hundt) */ ////////////////////////////////////////////////////////////////////////////// // fast keep it simple stupid generator ////////////////////////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////////////////////// // Thomas Mueller hash for initialization of rngs // http://stackoverflow.com/questions/664014/ // what-integer-hash-function-are-good-that-accepts-an-integer-hash-key ////////////////////////////////////////////////////////////////////////////// randstate_t _hash(randstate_t x) { x = ((x >> 16) ^ x) * (randstate_t)0x45d9f3b; x = ((x >> 16) ^ x) * (randstate_t)0x45d9f3b; x = ((x >> 16) ^ x); return x; } // SECTION: random number transforms ========================================== // generate a random number from normal law double _randnorm(randstate_t* state) { static double v1, v2, s; /* removing static breaks comparison with McStas <= 2.5 */ static int phase = 0; double X, u1, u2; if(phase == 0) { do { u1 = _rand01(state); u2 = _rand01(state); v1 = 2*u1 - 1; v2 = 2*u2 - 1; s = v1*v1 + v2*v2; } while(s >= 1 || s == 0); X = v1*sqrt(-2*log(s)/s); } else { X = v2*sqrt(-2*log(s)/s); } phase = 1 - phase; return X; } // another one double _randnorm2(randstate_t* state) { double x, y, r; do { x = 2.0 * _rand01(state) - 1.0; y = 2.0 * _rand01(state) - 1.0; r = x*x + y*y; } while (r == 0.0 || r >= 1.0); return x * sqrt((-2.0 * log(r)) / r); } // Generate a random number from -1 to 1 with triangle distribution double _randtriangle(randstate_t* state) { double randnum = _rand01(state); if (randnum>0.5) return(1-sqrt(2*(randnum-0.5))); else return(sqrt(2*randnum)-1); } double _rand01(randstate_t* state) { double randnum; randnum = (double) _random(); // TODO: can we mult instead of div? randnum /= (double) MC_RAND_MAX + 1; return randnum; } // Return a random number between 1 and -1 double _randpm1(randstate_t* state) { double randnum; randnum = (double) _random(); randnum /= ((double) MC_RAND_MAX + 1) / 2; randnum -= 1; return randnum; } // Return a random number between 0 and max. double _rand0max(double max, randstate_t* state) { double randnum; randnum = (double) _random(); randnum /= ((double) MC_RAND_MAX + 1) / max; return randnum; } // Return a random number between min and max. double _randminmax(double min, double max, randstate_t* state) { return _rand0max(max - min, state) + max; } /* SECTION: main and signal handlers ======================================== */ /******************************************************************************* * mchelp: displays instrument executable help with possible options *******************************************************************************/ static void mchelp(char *pgmname) { int i; fprintf(stderr, "%s (%s) instrument simulation, generated with " MCCODE_STRING " (" MCCODE_DATE ")\n", instrument_name, instrument_source); fprintf(stderr, "Usage: %s [options] [parm=value ...]\n", pgmname); fprintf(stderr, "Options are:\n" " -s SEED --seed=SEED Set random seed (must be != 0)\n" " -n COUNT --ncount=COUNT Set number of particles to simulate.\n" " -d DIR --dir=DIR Put all data files in directory DIR.\n" " -a --append Append data files to those in directory DIR.\n" " -t --trace Enable trace of " MCCODE_PARTICLE "s through instrument.\n" " (Use -t=2 or --trace=2 for modernised mcdisplay rendering)\n" " -g --gravitation Enable gravitation for all trajectories.\n" " --no-output-files Do not write any data files.\n" " -h --help Show this help message.\n" " -i --info Detailed instrument information.\n" " --list-parameters Print the instrument parameters to standard out\n" " -y --yes Assume default values for all parameters with a default\n" " --meta-list Print names of components which defined metadata\n" " --meta-defined COMP[:NAME] Print component defined metadata names, or (0,1) if NAME provided\n" " --meta-type COMP:NAME Print metadata format type specified in definition\n" " --meta-data COMP:NAME Print the metadata text\n" " --source Show the instrument code which was compiled.\n" #ifdef OPENACC "\n" " --vecsize OpenACC vector-size (default: 128)\n" " --numgangs Number of OpenACC gangs (default: 7813)\n" " --gpu_innerloop Maximum rays to process pr. OpenACC \n" " kernel run (default: 2147483647)\n" "\n" #endif "\n" " --bufsiz Monitor_nD list/buffer-size (default: 1000000)\n" " --format=FORMAT Output data files using FORMAT=" FLAVOR_UPPER #ifdef USE_NEXUS " NEXUS\n" " --IDF Embed an xml-formatted IDF instrument definition\n" " in the NeXus file (if existent in .)\n\n" #else "\n\n" #endif ); #ifdef USE_MPI fprintf(stderr, "This instrument has been compiled with MPI support.\n Use 'mpirun %s [options] [parm=value ...]'.\n", pgmname); #endif #ifdef OPENACC fprintf(stderr, "This instrument has been compiled with NVIDIA GPU support through OpenACC.\n Running on systems without such devices will lead to segfaults.\nFurter, fprintf, sprintf and printf have been removed from any component TRACE.\n"); #endif if(numipar > 0) { fprintf(stderr, "Instrument parameters are:\n"); for(i = 0; i < numipar; i++) if (mcinputtable[i].val && strlen(mcinputtable[i].val)) fprintf(stderr, " %-16s(%s) [default='%s']\n", mcinputtable[i].name, (*mcinputtypes[mcinputtable[i].type].parminfo)(mcinputtable[i].name), mcinputtable[i].val); else fprintf(stderr, " %-16s(%s)\n", mcinputtable[i].name, (*mcinputtypes[mcinputtable[i].type].parminfo)(mcinputtable[i].name)); } #ifndef NOSIGNALS fprintf(stderr, "Known signals are: " #ifdef SIGUSR1 "USR1 (status) " #endif #ifdef SIGUSR2 "USR2 (save) " #endif #ifdef SIGBREAK "BREAK (save) " #endif #ifdef SIGTERM "TERM (save and exit)" #endif "\n"); #endif /* !NOSIGNALS */ } /* mchelp */ /* mcshowhelp: show help and exit with 0 */ static void mcshowhelp(char *pgmname) { mchelp(pgmname); exit(0); } /* mcusage: display usage when error in input arguments and exit with 1 */ static void mcusage(char *pgmname) { fprintf(stderr, "Error: incorrect command line arguments\n"); mchelp(pgmname); exit(1); } /* mcenabletrace: enable trace/mcdisplay or error if requires recompile */ static void mcenabletrace(int mode) { if(traceenabled) { mcdotrace = mode; #pragma acc update device ( mcdotrace ) } else { if (mode>0) { fprintf(stderr, "Error: trace not enabled (mcenabletrace)\n" "Please re-run the " MCCODE_NAME " compiler " "with the --trace option, or rerun the\n" "C compiler with the MC_TRACE_ENABLED macro defined.\n"); exit(1); } } } /******************************************************************************* * mcreadparams: request parameters from the prompt (or use default) *******************************************************************************/ void mcreadparams(void) { int i,j,status; static char buf[CHAR_BUF_LENGTH]; char *p; int len; MPI_MASTER(printf("Instrument parameters for %s (%s)\n", instrument_name, instrument_source)); for(i = 0; mcinputtable[i].name != 0; i++) { do { MPI_MASTER( if (mcinputtable[i].val && strlen(mcinputtable[i].val)) printf("Set value of instrument parameter %s (%s) [default='%s']:\n", mcinputtable[i].name, (*mcinputtypes[mcinputtable[i].type].parminfo) (mcinputtable[i].name), mcinputtable[i].val); else printf("Set value of instrument parameter %s (%s):\n", mcinputtable[i].name, (*mcinputtypes[mcinputtable[i].type].parminfo) (mcinputtable[i].name)); fflush(stdout); ); #ifdef USE_MPI if(mpi_node_rank == mpi_node_root) { p = fgets(buf, CHAR_BUF_LENGTH, stdin); if(p == NULL) { fprintf(stderr, "Error: empty input for paramater %s (mcreadparams)\n", mcinputtable[i].name); exit(1); } } else p = buf; MPI_Bcast(buf, CHAR_BUF_LENGTH, MPI_CHAR, mpi_node_root, MPI_COMM_WORLD); #else /* !USE_MPI */ p = fgets(buf, CHAR_BUF_LENGTH, stdin); if(p == NULL) { fprintf(stderr, "Error: empty input for paramater %s (mcreadparams)\n", mcinputtable[i].name); exit(1); } #endif /* USE_MPI */ len = strlen(buf); if (!len || (len == 1 && (buf[0] == '\n' || buf[0] == '\r'))) { if (mcinputtable[i].val && strlen(mcinputtable[i].val)) { strncpy(buf, mcinputtable[i].val, CHAR_BUF_LENGTH); /* use default value */ len = strlen(buf); } } for(j = 0; j < 2; j++) { if(len > 0 && (buf[len - 1] == '\n' || buf[len - 1] == '\r')) { len--; buf[len] = '\0'; } } status = (*mcinputtypes[mcinputtable[i].type].getparm) (buf, mcinputtable[i].par); if(!status) { (*mcinputtypes[mcinputtable[i].type].error)(mcinputtable[i].name, buf); if (!mcinputtable[i].val || strlen(mcinputtable[i].val)) { fprintf(stderr, " Change %s default value in instrument definition.\n", mcinputtable[i].name); exit(1); } } } while(!status); } } /* mcreadparams */ /******************************************************************************* * mcparseoptions: parse command line arguments (options, parameters) *******************************************************************************/ void mcparseoptions(int argc, char *argv[]) { int i, j; char *p; int paramset = 0, *paramsetarray; char *usedir=NULL; /* Add one to numipar to avoid allocating zero size memory block. */ paramsetarray = (int*)malloc((numipar + 1)*sizeof(*paramsetarray)); if(paramsetarray == NULL) { fprintf(stderr, "Error: insufficient memory (mcparseoptions)\n"); exit(1); } for(j = 0; j < numipar; j++) { paramsetarray[j] = 0; if (mcinputtable[j].val != NULL && strlen(mcinputtable[j].val)) { int status; char buf[CHAR_BUF_LENGTH]; strncpy(buf, mcinputtable[j].val, CHAR_BUF_LENGTH); status = (*mcinputtypes[mcinputtable[j].type].getparm) (buf, mcinputtable[j].par); if(!status) fprintf(stderr, "Invalid '%s' default value %s in instrument definition (mcparseoptions)\n", mcinputtable[j].name, buf); else paramsetarray[j] = 1; } else { (*mcinputtypes[mcinputtable[j].type].getparm) (NULL, mcinputtable[j].par); paramsetarray[j] = 0; } } for(i = 1; i < argc; i++) { if(!strcmp("-s", argv[i]) && (i + 1) < argc) mcsetseed(argv[++i]); else if(!strncmp("-s", argv[i], 2)) mcsetseed(&argv[i][2]); else if(!strcmp("--seed", argv[i]) && (i + 1) < argc) mcsetseed(argv[++i]); else if(!strncmp("--seed=", argv[i], 7)) mcsetseed(&argv[i][7]); else if(!strcmp("-n", argv[i]) && (i + 1) < argc) mcsetn_arg(argv[++i]); else if(!strncmp("-n", argv[i], 2)) mcsetn_arg(&argv[i][2]); else if(!strcmp("--ncount", argv[i]) && (i + 1) < argc) mcsetn_arg(argv[++i]); else if(!strncmp("--ncount=", argv[i], 9)) mcsetn_arg(&argv[i][9]); else if(!strcmp("-d", argv[i]) && (i + 1) < argc) usedir=argv[++i]; /* will create directory after parsing all arguments (end of this function) */ else if(!strncmp("-d", argv[i], 2)) usedir=&argv[i][2]; else if(!strcmp("--dir", argv[i]) && (i + 1) < argc) usedir=argv[++i]; else if(!strncmp("-a", argv[i], 2)) mcappend = 1; else if(!strcmp("--append", argv[i])) mcappend = 1; else if(!strncmp("--dir=", argv[i], 6)) usedir=&argv[i][6]; else if(!strcmp("-h", argv[i])) mcshowhelp(argv[0]); else if(!strcmp("--help", argv[i]) || !strcmp("--version", argv[i])) mcshowhelp(argv[0]); else if(!strcmp("-i", argv[i])) { mcformat=FLAVOR_UPPER; mcinfo(); } else if(!strcmp("--info", argv[i])) mcinfo(); else if (!strcmp("--list-parameters", argv[i])) mcparameterinfo(); else if (!strcmp("--meta-list", argv[i]) && ((i+1) >= argc || argv[i+1][0] == '-')){ //printf("Components with metadata defined:\n"); exit(metadata_table_print_all_components(num_metadata, metadata_table) == 0); } else if (!strcmp("--meta-defined", argv[i]) && (i+1) < argc){ exit(metadata_table_print_component_keys(num_metadata, metadata_table, argv[i+1]) == 0); } else if (!strcmp("--meta-type", argv[i]) && (i+1) < argc){ char * literal_type = metadata_table_type(num_metadata, metadata_table, argv[i+1]); if (literal_type == NULL) exit(1); printf("%s\n", literal_type); exit(0); } else if (!strcmp("--meta-data", argv[i]) && (i+1) < argc){ char * literal = metadata_table_literal(num_metadata, metadata_table, argv[i+1]); if (literal == NULL) exit(1); printf("%s\n", literal); exit(0); } else if(!strncmp("--trace=", argv[i], 8)) { mcenabletrace(atoi(&argv[i][8])); } else if(!strncmp("-t=", argv[i], 3) || !strcmp("--verbose", argv[i])) { mcenabletrace(atoi(&argv[i][3])); } else if(!strcmp("-t", argv[i])) mcenabletrace(1); else if(!strcmp("--trace", argv[i]) || !strcmp("--verbose", argv[i])) mcenabletrace(1); else if(!strcmp("--gravitation", argv[i])) mcgravitation = 1; else if(!strcmp("-g", argv[i])) mcgravitation = 1; else if(!strcmp("--yes", argv[i])) mcusedefaults = 1; else if(!strcmp("-y", argv[i])) mcusedefaults = 1; else if(!strncmp("--format=", argv[i], 9)) { mcformat=&argv[i][9]; } else if(!strcmp("--format", argv[i]) && (i + 1) < argc) { mcformat=argv[++i]; } #ifdef USE_NEXUS else if(!strcmp("--IDF", argv[i])) { mcnexus_embed_idf = 1; } #endif else if(!strncmp("--vecsize=", argv[i], 10)) { vecsize=atoi(&argv[i][10]); } else if(!strcmp("--vecsize", argv[i]) && (i + 1) < argc) { vecsize=atoi(argv[++i]); } else if(!strncmp("--bufsiz=", argv[i], 9)) { MONND_BUFSIZ=atoi(&argv[i][9]); } else if(!strcmp("--bufsiz", argv[i]) && (i + 1) < argc) { MONND_BUFSIZ=atoi(argv[++i]); } else if(!strncmp("--numgangs=", argv[i], 11)) { numgangs=atoi(&argv[i][11]); } else if(!strcmp("--numgangs", argv[i]) && (i + 1) < argc) { numgangs=atoi(argv[++i]); } else if(!strncmp("--gpu_innerloop=", argv[i], 16)) { gpu_innerloop=(long)strtod(&argv[i][16], NULL); } else if(!strcmp("--gpu_innerloop", argv[i]) && (i + 1) < argc) { gpu_innerloop=(long)strtod(argv[++i], NULL); } else if(!strcmp("--no-output-files", argv[i])) mcdisable_output_files = 1; else if(!strcmp("--source", argv[i])) { printf("/* Source code %s from %s: */\n" "/******************************************************************************/\n" "%s\n" "/******************************************************************************/\n" "/* End of source code %s from %s */\n", instrument_name, instrument_source, instrument_code, instrument_name, instrument_source); exit(1); } else if(argv[i][0] != '-' && (p = strchr(argv[i], '=')) != NULL) { *p++ = '\0'; for(j = 0; j < numipar; j++) if(!strcmp(mcinputtable[j].name, argv[i])) { int status; status = (*mcinputtypes[mcinputtable[j].type].getparm)(p, mcinputtable[j].par); if(!status || !strlen(p)) { (*mcinputtypes[mcinputtable[j].type].error) (mcinputtable[j].name, p); exit(1); } paramsetarray[j] = 1; paramset = 1; break; } if(j == numipar) { /* Unrecognized parameter name */ fprintf(stderr, "Error: unrecognized parameter %s (mcparseoptions)\n", argv[i]); exit(1); } } else if(argv[i][0] == '-') { fprintf(stderr, "Error: unrecognized option argument %s (mcparseoptions). Ignored.\n", argv[i++]); } else { fprintf(stderr, "Error: unrecognized argument %s (mcparseoptions). Aborting.\n", argv[i]); mcusage(argv[0]); } } if (mcusedefaults) { MPI_MASTER( printf("Using all default parameter values\n"); ); for(j = 0; j < numipar; j++) { int status; if(mcinputtable[j].val && strlen(mcinputtable[j].val)){ status = (*mcinputtypes[mcinputtable[j].type].getparm)(mcinputtable[j].val, mcinputtable[j].par); paramsetarray[j] = 1; paramset = 1; } } } if(!paramset) mcreadparams(); /* Prompt for parameters if not specified. */ else { for(j = 0; j < numipar; j++) if(!paramsetarray[j]) { fprintf(stderr, "Error: Instrument parameter %s left unset (mcparseoptions)\n", mcinputtable[j].name); exit(1); } } free(paramsetarray); #ifdef USE_MPI if (mcdotrace) mpi_node_count=1; /* disable threading when in trace mode */ #endif if (usedir && strlen(usedir) && !mcdisable_output_files) mcuse_dir(usedir); } /* mcparseoptions */ #ifndef NOSIGNALS /******************************************************************************* * sighandler: signal handler that makes simulation stop, and save results *******************************************************************************/ void sighandler(int sig) { /* MOD: E. Farhi, Sep 20th 2001: give more info */ time_t t1, t0; #define SIG_SAVE 0 #define SIG_TERM 1 #define SIG_STAT 2 #define SIG_ABRT 3 printf("\n# " MCCODE_STRING ": [pid %i] Signal %i detected", getpid(), sig); #ifdef USE_MPI printf(" [proc %i]", mpi_node_rank); #endif #if defined(SIGUSR1) && defined(SIGUSR2) && defined(SIGKILL) if (!strcmp(mcsig_message, "sighandler") && (sig != SIGUSR1) && (sig != SIGUSR2)) { printf("\n# Fatal : unrecoverable loop ! Suicide (naughty boy).\n"); kill(0, SIGKILL); /* kill myself if error occurs within sighandler: loops */ } #endif switch (sig) { #ifdef SIGINT case SIGINT : printf(" SIGINT (interrupt from terminal, Ctrl-C)"); sig = SIG_TERM; break; #endif #ifdef SIGILL case SIGILL : printf(" SIGILL (Illegal instruction)"); sig = SIG_ABRT; break; #endif #ifdef SIGFPE case SIGFPE : printf(" SIGFPE (Math Error)"); sig = SIG_ABRT; break; #endif #ifdef SIGSEGV case SIGSEGV : printf(" SIGSEGV (Mem Error)"); sig = SIG_ABRT; break; #endif #ifdef SIGTERM case SIGTERM : printf(" SIGTERM (Termination)"); sig = SIG_TERM; break; #endif #ifdef SIGABRT case SIGABRT : printf(" SIGABRT (Abort)"); sig = SIG_ABRT; break; #endif #ifdef SIGQUIT case SIGQUIT : printf(" SIGQUIT (Quit from terminal)"); sig = SIG_TERM; break; #endif #ifdef SIGTRAP case SIGTRAP : printf(" SIGTRAP (Trace trap)"); sig = SIG_ABRT; break; #endif #ifdef SIGPIPE case SIGPIPE : printf(" SIGPIPE (Broken pipe)"); sig = SIG_ABRT; break; #endif #ifdef SIGUSR1 case SIGUSR1 : printf(" SIGUSR1 (Display info)"); sig = SIG_STAT; break; #endif #ifdef SIGUSR2 case SIGUSR2 : printf(" SIGUSR2 (Save simulation)"); sig = SIG_SAVE; break; #endif #ifdef SIGHUP case SIGHUP : printf(" SIGHUP (Hangup/update)"); sig = SIG_SAVE; break; #endif #ifdef SIGBUS case SIGBUS : printf(" SIGBUS (Bus error)"); sig = SIG_ABRT; break; #endif #ifdef SIGURG case SIGURG : printf(" SIGURG (Urgent socket condition)"); sig = SIG_ABRT; break; #endif #ifdef SIGBREAK case SIGBREAK: printf(" SIGBREAK (Break signal, Ctrl-Break)"); sig = SIG_SAVE; break; #endif default : printf(" (look at signal list for signification)"); sig = SIG_ABRT; break; } printf("\n"); printf("# Simulation: %s (%s) \n", instrument_name, instrument_source); printf("# Breakpoint: %s ", mcsig_message); if (strstr(mcsig_message, "Save") && (sig == SIG_SAVE)) sig = SIG_STAT; SIG_MESSAGE("sighandler"); if (mcget_ncount() == 0) printf("(0 %%)\n" ); else { printf("%.2f %% (%10.1f/%10.1f)\n", 100.0*mcget_run_num()/mcget_ncount(), 1.0*mcget_run_num(), 1.0*mcget_ncount()); } t0 = (time_t)mcstartdate; t1 = time(NULL); printf("# Date: %s", ctime(&t1)); printf("# Started: %s", ctime(&t0)); if (sig == SIG_STAT) { printf("# " MCCODE_STRING ": Resuming simulation (continue)\n"); fflush(stdout); return; } else if (sig == SIG_SAVE) { printf("# " MCCODE_STRING ": Saving data and resume simulation (continue)\n"); save(NULL); fflush(stdout); return; } else if (sig == SIG_TERM) { printf("# " MCCODE_STRING ": Finishing simulation (save results and exit)\n"); finally(); exit(0); } else { fflush(stdout); perror("# Last I/O Error"); printf("# " MCCODE_STRING ": Simulation stop (abort).\n"); // This portion of the signal handling only works on UNIX #if defined(__unix__) || defined(__APPLE__) signal(sig, SIG_DFL); /* force to use default sighandler now */ kill(getpid(), sig); /* and trigger it with the current signal */ #endif exit(-1); } #undef SIG_SAVE #undef SIG_TERM #undef SIG_STAT #undef SIG_ABRT } /* sighandler */ #endif /* !NOSIGNALS */ #ifdef NEUTRONICS /*Main neutronics function steers the McStas calls, initializes parameters etc */ /* Only called in case NEUTRONICS = TRUE */ void neutronics_main_(float *inx, float *iny, float *inz, float *invx, float *invy, float *invz, float *intime, float *insx, float *insy, float *insz, float *inw, float *outx, float *outy, float *outz, float *outvx, float *outvy, float *outvz, float *outtime, float *outsx, float *outsy, float *outsz, float *outwgt) { extern double mcnx, mcny, mcnz, mcnvx, mcnvy, mcnvz; extern double mcnt, mcnsx, mcnsy, mcnsz, mcnp; /* External code governs iteration - McStas is iterated once per call to neutronics_main. I.e. below counter must be initiancated for each call to neutronics_main*/ mcrun_num=0; time_t t; t = (time_t)mcstartdate; mcstartdate = t; /* set start date before parsing options and creating sim file */ init(); /* *** parse options *** */ SIG_MESSAGE("[" __FILE__ "] main START"); mcformat=getenv(FLAVOR_UPPER "_FORMAT") ? getenv(FLAVOR_UPPER "_FORMAT") : FLAVOR_UPPER; /* Set neutron state based on input from neutronics code */ mcsetstate(*inx,*iny,*inz,*invx,*invy,*invz,*intime,*insx,*insy,*insz,*inw); /* main neutron event loop - runs only one iteration */ //mcstas_raytrace(&mcncount); /* prior to McStas 1.12 */ mcallowbackprop = 1; //avoid absorbtion from negative dt int argc=1; char *argv[0]; int dummy = mccode_main(argc, argv); *outx = mcnx; *outy = mcny; *outz = mcnz; *outvx = mcnvx; *outvy = mcnvy; *outvz = mcnvz; *outtime = mcnt; *outsx = mcnsx; *outsy = mcnsy; *outsz = mcnsz; *outwgt = mcnp; return; } /* neutronics_main */ #endif /*NEUTRONICS*/ #endif /* !MCCODE_H */ /* End of file "mccode-r.c". */ /* End of file "mccode-r.c". */ /* embedding file "mcxtrace-r.c" */ /******************************************************************************* * * McXtrace, X-ray tracing package * Copyright (C) 1997-2009, All rights reserved * DTU Physics , Kgs. Lyngby, Denmark * * Runtime: share/mcxtrace-r.c * * %Identification * Edited by: EK * Date: May 29, 2009 * Release: McXtrace X.Y * Version: $Revision$ * * Runtime system for McXtrace. * Embedded within instrument in runtime mode. * * Usage: Automatically embedded in the c code whenever required. * *******************************************************************************/ #ifndef MCXTRACE_R_H #include "mcxtrace-r.h" #endif /******************************************************************************* * The I/O format definitions and functions *******************************************************************************/ #ifndef MCXTRACE_H /******************************************************************************* * mcsetstate: transfer parameters into global McXtrace variables *******************************************************************************/ _class_particle mcsetstate(double x, double y, double z, double kx, double ky, double kz, double phi, double t, double Ex, double Ey, double Ez, double p, int mcgravitation, void *mcMagnet, int mcallowbackprop) { _class_particle mcphoton; mcphoton.x = x; mcphoton.y = y; mcphoton.z = z; mcphoton.kx = kx; mcphoton.ky = ky; mcphoton.kz = kz; mcphoton.phi = phi; mcphoton.t = t; mcphoton.Ex = Ex; mcphoton.Ey = Ey; mcphoton.Ez = Ez; mcphoton.p = p; /*mcphoton.mcgravitation = mcgravitation; mcphoton.mcMagnet = mcMagnet;*/ mcphoton.allow_backprop = mcallowbackprop; mcphoton._uid = 0; mcphoton._index = 1; mcphoton._absorbed = 0; mcphoton._restore = 0; mcphoton._scattered = 0; // init uservars via cogen'd-function particle_uservar_init(&mcphoton); return(mcphoton); } /* mcsetstate */ /******************************************************************************* * mcgetstate: get photon parameters from particle structure *******************************************************************************/ _class_particle mcgetstate(_class_particle mcphoton, double *x, double *y, double *z, double *kx, double *ky, double *kz, double *phi, double *t, double *Ex, double *Ey, double *Ez, double *p) { *x = mcphoton.x; *y = mcphoton.y; *z = mcphoton.z; *kx = mcphoton.kx; *ky = mcphoton.ky; *kz = mcphoton.kz; *phi = mcphoton.phi; *t = mcphoton.t; *Ex = mcphoton.Ex; *Ey = mcphoton.Ey; *Ez = mcphoton.Ez; *p = mcphoton.p; return(mcphoton); } /* mcgetstate */ /******************************************************************************* * mcgenstate: set default photon parameters *******************************************************************************/ /*moved to generated code*/ /*#pragma acc routine seq*/ /*_class_particle mcgenstate(void)*/ /*{*/ /* return(mcsetstate(0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, mcgravitation, mcMagnet, mcallowbackprop));*/ /*}*/ /******************************************************************************* * mccoordschanges: old style rotation routine rot -> (x y z) ,(vx vy vz),(sx,sy,sz) *******************************************************************************/ void mccoordschanges(Coords a, Rotation t, double *x, double *y, double *z, double *kx, double *ky, double *kz, double *Ex, double *Ey, double *Ez) { Coords b, c; b.x = *x; b.y = *y; b.z = *z; c = rot_apply(t, b); b = coords_add(c, a); *x = b.x; *y = b.y; *z = b.z; if ( (kz && ky && kx) && (*kz != 0.0 || *kx != 0.0 || *ky != 0.0) ) mccoordschange_polarisation(t, kx, ky, kz); if ( (Ez && Ey && Ex) && (*Ez != 0.0 || *Ex != 0.0 || *Ey != 0.0) ) mccoordschange_polarisation(t, Ex, Ey, Ez); } /* intersection routines ==================================================== */ /******************************************************************************* * inside_rectangle: Check if (x,y) is inside rectangle (xwidth, yheight) * return 0 if outside and 1 if inside *******************************************************************************/ int inside_rectangle(double x, double y, double xwidth, double yheight) { if (x>-xwidth/2 && x-yheight/2 && y -dy_2 && yf -dz_2 && zf -dy_2 && yf -dz_2 && zf -dx_2 && xf -dz_2 && zf -dx_2 && xf -dz_2 && zf -dx_2 && xf -dy_2 && yf -dx_2 && xf -dy_2 && yf=0){ if (kx || kz){ stat|=HIT_CYL; /*propagation not parallel to y-axis*/ /*hit infinitely high cylinder?*/ D=sqrt(D); dl0c=k*(-B-D)/(2*A); dl1c=k*(-B+D)/(2*A); y0=dl0c*ky/k+y; y1=dl1c*ky/k+y; if ( (y0<-h/2 && y1<-h/2) || (y0>h/2 && y1>h/2) ){ /*ray passes above or below cylinder*/ return 0; } } /*now check top and bottom planes*/ if (ky){ dl0p = k*(-h/2-y)/ky; dl1p = k*(h/2-y)/ky; /*switch solutions?*/ if (dl0pdl0c){ *l0=dl0p;/*1st top/bottom plane intersection happens after 1st cylinder intersect*/ stat|= plane_stat & ENTER_MASK; } else *l0=dl0c; if(ky && dl1p #include #include #ifndef _MSC_EXTENSIONS #include #else # include # define strcasecmp _stricmp # define strncasecmp _strnicmp #endif typedef struct struct_table { char filename[1024]; long filesize; char *header; /* text header, e.g. comments */ double *data; /* vector { x[0], y[0], ... x[n-1], y[n-1]... } */ double min_x; /* min value of first column */ double max_x; /* max value of first column */ double step_x; /* minimal step value of first column */ long rows; /* number of rows in matrix block */ long columns; /* number of columns in matrix block */ long begin; /* start fseek index of block */ long end; /* stop fseek index of block */ long block_number; /* block index. 0 is catenation of all */ long array_length; /* number of elements in the t_Table array */ char monotonic; /* true when 1st column/vector data is monotonic */ char constantstep; /* true when 1st column/vector data has constant step */ char method[32]; /* interpolation method: nearest, linear */ char quiet; /*output level for messages to the console 0: print all messages, 1:only print some/including errors, 2: never print anything.*/ } t_Table; /*maximum number of rows to rebin a table = 1M*/ enum { mcread_table_rebin_maxsize = 1000000 }; typedef struct t_Read_table_file_item { int ref_count; t_Table *table_ref; } t_Read_table_file_item; typedef enum enum_Read_table_file_actions {STORE,FIND,GC} t_Read_table_file_actions; /* read_table-lib function prototypes */ /* ========================================================================= */ /* 'public' functions */ long Table_Read (t_Table *Table, char *File, long block_number); long Table_Read_Offset (t_Table *Table, char *File, long block_number, long *offset, long max_lines); long Table_Read_Offset_Binary(t_Table *Table, char *File, char *Type, long *Offset, long Rows, long Columns); long Table_Rebin(t_Table *Table); /* rebin table with regular 1st column and interpolate all columns 2:end */ long Table_Info (t_Table Table); #pragma acc routine double Table_Index(t_Table Table, long i, long j); /* get indexed value */ #pragma acc routine double Table_Value(t_Table Table, double X, long j); /* search X in 1st column and return interpolated value in j-column */ t_Table *Table_Read_Array(char *File, long *blocks); void Table_Free_Array(t_Table *Table); long Table_Info_Array(t_Table *Table); int Table_SetElement(t_Table *Table, long i, long j, double value); long Table_Init(t_Table *Table, long rows, long columns); /* create a Table */ #pragma acc routine double Table_Value2d(t_Table Table, double X, double Y); /* same as Table_Index with non-integer indices and 2d interpolation */ MCDETECTOR Table_Write(t_Table Table, char*file, char*xl, char*yl, double x1, double x2, double y1, double y2); /* write Table to disk */ void * Table_File_List_Handler(t_Read_table_file_actions action, void *item, void *item_modifier); t_Table *Table_File_List_find(char *name, int block, int offset); int Table_File_List_gc(t_Table *tab); void *Table_File_List_store(t_Table *tab); #define Table_ParseHeader(header, ...) \ Table_ParseHeader_backend(header,__VA_ARGS__,NULL); char **Table_ParseHeader_backend(char *header, ...); FILE *Open_File(char *name, const char *Mode, char *path); /* private functions */ void Table_Free(t_Table *Table); long Table_Read_Handle(t_Table *Table, FILE *fid, long block_number, long max_lines, char *name); static void Table_Stat(t_Table *Table); #pragma acc routine double Table_Interp1d(double x, double x1, double y1, double x2, double y2); #pragma acc routine double Table_Interp1d_nearest(double x, double x1, double y1, double x2, double y2); #pragma acc routine double Table_Interp2d(double x, double y, double x1, double y1, double x2, double y2, double z11, double z12, double z21, double z22); #endif /* end of read_table-lib.h */ /******************************************************************************* * * McStas, neutron ray-tracing package * Copyright (C) 1997-2009, All rights reserved * Risoe National Laboratory, Roskilde, Denmark * Institut Laue Langevin, Grenoble, France * * Library: share/read_table-lib.c * * %Identification * Written by: EF * Date: Aug 28, 2002 * Origin: ILL * Release: McStas CVS_090504 * Version: $Revision$ * * This file is to be imported by components that may read data from table files * It handles some shared functions. Embedded within instrument in runtime mode. * * Usage: within SHARE * %include "read_table-lib" * *******************************************************************************/ #ifndef READ_TABLE_LIB_H #include "read_table-lib.h" #endif #ifndef READ_TABLE_LIB_C #define READ_TABLE_LIB_C "$Revision$" /******************************************************************************* * void *Table_File_List_Handler(action, item, item_modifier) * ACTION: handle file entries in the read_table-lib file list. If a file is read - it is supposed to be * stored in a list such that we can avoid reading the same file many times. * input action: FIND, STORE, GC. check if file exists in the list, store an item in the list, or check if it can be garbage collected. * input item: depends on the action. * FIND) item is a filename, and item_modifier is the block number * STORE) item is the Table to store - item_modifier is ignored * GC) item is the Table to check. If it has a ref_count >1 then this is simply decremented. * return depends on the action * FIND) return a reference to a table+ref_count item if found - NULL otherwise. I.e. NULL means the file has not been read before and must be read again. * STORE) return NULL always * GC) return NULL if no garbage collection is needed, return an adress to the t_Table which should be garbage collected. 0x1 is returned if * the item is not found in the list *******************************************************************************/ void * Table_File_List_Handler(t_Read_table_file_actions action, void *item, void *item_modifier){ /* logic here is Read_Table should include a call to FIND. If found the return value should just be used as * if the table had been read from disk. If not found then read the table and STORE. * Table_Free should include a call to GC. If this returns non-NULL then we should proceed with freeing the memory * associated with the table item - otherwise only decrement the reference counter since there are more references * that may need it.*/ static t_Read_table_file_item read_table_file_list[1024]; static int read_table_file_count=0; t_Read_table_file_item *tr; switch(action){ case FIND: /*interpret data item as a filename, if it is found return a pointer to the table and increment refcount. * if not found return the item itself*/ tr=read_table_file_list; while ( tr->table_ref!=NULL ){ int i=*((int*) item_modifier); int j=*( ((int*) item_modifier)+1); if ( !strcmp(tr->table_ref->filename,(char *) item) && tr->table_ref->block_number==i && tr->table_ref->begin==j ){ tr->ref_count++; return (void *) tr; } tr++; } return NULL; case STORE: /*find an available slot and store references to table there*/ tr=&(read_table_file_list[read_table_file_count++]); tr->table_ref = ((t_Table *) item); tr->ref_count++; return NULL; case GC: /* Should this item be garbage collected (freed) - if so scratch the entry and return the address of the item - * else decrement ref_count and return NULL. * A non-NULL return expects the item to actually be freed afterwards.*/ tr=read_table_file_list; while ( tr->table_ref!=NULL ){ if ( tr->table_ref->data ==((t_Table *)item)->data && tr->table_ref->block_number == ((t_Table *)item)->block_number){ /*matching item found*/ if (tr->ref_count>1){ /*the item is found and no garbage collection needed*/ tr->ref_count--; return NULL; }else{ /* The item is found and the reference counter is 1. * This means we should garbage collect. Move remaining list items up one slot, * and return the table for garbage collection by caller*/ while (tr->table_ref!=NULL){ *tr=*(tr+1); tr++; } read_table_file_count--; return (t_Table *) item; } } tr++; } /* item not found, and so should be garbage collected. This could be the case if freeing a * Table that has been constructed from code - not read from file. Return 0x1 to flag it for * collection.*/ return (void *) 0x1 ; } /* If we arrive here, nothing worked, return NULL */ return NULL; } /* Access functions to the handler*/ /******************************************** * t_Table *Table_File_List_find(char *name, int block, int offset) * input name: filename to search for in the file list * input block: data block in the file as each file may contain more than 1 data block. * return a ref. to a table if it is found (you may use this pointer and skip reading the file), NULL otherwise (i.e. go ahead and read the file) *********************************************/ t_Table *Table_File_List_find(char *name, int block, int offset){ int vars[2]={block,offset}; t_Read_table_file_item *item = Table_File_List_Handler(FIND,name, vars); if (item == NULL){ return NULL; }else{ return item->table_ref; } } /******************************************** * int Table_File_List_gc(t_Table *tab) * input tab: the table to check for references. * return 0: no garbage collection needed * 1: Table's data and header (at least) should be freed. *********************************************/ int Table_File_List_gc(t_Table *tab){ void *rval=Table_File_List_Handler(GC,tab,0); if (rval==NULL) return 0; else return 1; } /***************************************************************************** * void *Table_File_List_store(t_Table *tab) * input tab: pointer to table to store. * return None. *******************************************************************************/ void *Table_File_List_store(t_Table *tab){ return Table_File_List_Handler(STORE,tab,0); } /******************************************************************************* * FILE *Open_File(char *name, char *Mode, char *path) * ACTION: search for a file and open it. Optionally return the opened path. * input name: file name from which table should be extracted * mode: "r", "w", "a" or any valid fopen mode * path: NULL or a pointer to at least 1024 allocated chars * return initialized file handle or NULL in case of error *******************************************************************************/ FILE *Open_File(char *File, const char *Mode, char *Path) { char path[1024]; FILE *hfile = NULL; if (!File || File[0]=='\0') return(NULL); if (!strcmp(File,"NULL") || !strcmp(File,"0")) return(NULL); /* search in current or full path */ strncpy(path, File, 1024); hfile = fopen(path, Mode); if(!hfile) { char dir[1024]; if (!hfile && instrument_source[0] != '\0' && strlen(instrument_source)) /* search in instrument source location */ { char *path_pos = NULL; /* extract path: searches for last file separator */ path_pos = strrchr(instrument_source, MC_PATHSEP_C); /* last PATHSEP */ if (path_pos) { long path_length = path_pos +1 - instrument_source; /* from start to path+sep */ if (path_length) { strncpy(dir, instrument_source, path_length); dir[path_length] = '\0'; snprintf(path, 1024, "%s%c%s", dir, MC_PATHSEP_C, File); hfile = fopen(path, Mode); } } } if (!hfile && instrument_exe[0] != '\0' && strlen(instrument_exe)) /* search in PWD instrument executable location */ { char *path_pos = NULL; /* extract path: searches for last file separator */ path_pos = strrchr(instrument_exe, MC_PATHSEP_C); /* last PATHSEP */ if (path_pos) { long path_length = path_pos +1 - instrument_exe; /* from start to path+sep */ if (path_length) { strncpy(dir, instrument_exe, path_length); dir[path_length] = '\0'; snprintf(path, 1024, "%s%c%s", dir, MC_PATHSEP_C, File); hfile = fopen(path, Mode); } } } if (!hfile) /* search in HOME or . */ { strcpy(dir, getenv("HOME") ? getenv("HOME") : "."); snprintf(path, 1024, "%s%c%s", dir, MC_PATHSEP_C, File); hfile = fopen(path, Mode); } if (!hfile) /* search in MCSTAS/data */ { strcpy(dir, getenv(FLAVOR_UPPER) ? getenv(FLAVOR_UPPER) : MCSTAS); snprintf(path, 1024, "%s%c%s%c%s", dir, MC_PATHSEP_C, "data", MC_PATHSEP_C, File); hfile = fopen(path, Mode); } if (!hfile) /* search in MVCSTAS/contrib */ { strcpy(dir, getenv(FLAVOR_UPPER) ? getenv(FLAVOR_UPPER) : MCSTAS); snprintf(path, 1024, "%s%c%s%c%s", dir, MC_PATHSEP_C, "contrib", MC_PATHSEP_C, File); hfile = fopen(path, Mode); } if(!hfile) { // fprintf(stderr, "Warning: Could not open input file '%s' (Open_File)\n", File); return (NULL); } } if (Path) strncpy(Path, path, 1024); return(hfile); } /* end Open_File */ /******************************************************************************* * long Read_Table(t_Table *Table, char *name, int block_number) * ACTION: read a single Table from a text file * input Table: pointer to a t_Table structure * name: file name from which table should be extracted * block_number: if the file does contain more than one * data block, then indicates which one to get (from index 1) * a 0 value means append/catenate all * return initialized single Table t_Table structure containing data, header, ... * number of read elements (-1: error, 0:header only) * The routine stores any line starting with '#', '%' and ';' into the header * File is opened, read and closed * Other lines are interpreted as numerical data, and stored. * Data block should be a rectangular matrix or vector. * Data block may be rebinned with Table_Rebin (also sort in ascending order) *******************************************************************************/ long Table_Read(t_Table *Table, char *File, long block_number) { /* reads all or a single data block from 'file' and returns a Table structure */ return(Table_Read_Offset(Table, File, block_number, NULL, 0)); } /* end Table_Read */ /******************************************************************************* * long Table_Read_Offset(t_Table *Table, char *name, int block_number, long *offset * long max_rows) * ACTION: read a single Table from a text file, starting at offset * Same as Table_Read(..) except: * input offset: pointer to an offset (*offset should be 0 at start) * max_rows: max number of data rows to read from file (0 means all) * return initialized single Table t_Table structure containing data, header, ... * number of read elements (-1: error, 0:header only) * updated *offset position (where end of reading occured) *******************************************************************************/ long Table_Read_Offset(t_Table *Table, char *File, long block_number, long *offset, long max_rows) { /* reads all/a data block in 'file' and returns a Table structure */ FILE *hfile; long nelements=0; long begin=0; long filesize=0; char name[1024]; char path[1024]; struct stat stfile; /*Need to be able to store the pointer*/ if (!Table) return(-1); /*TK: Valgrind flags it as usage of uninitialised variable: */ Table->quiet = 0; //if (offset && *offset) snprintf(name, 1024, "%s@%li", File, *offset); //else strncpy(name, File, 1024); if(offset && *offset){ begin=*offset; } /* Check if the table has already been read from file. * If so just reuse the table, if not (this is flagged by returning NULL * set up a new table and read the data into it */ t_Table *tab_p= Table_File_List_find(name,block_number,begin); if ( tab_p!=NULL ){ /*table was found in the Table_File_List*/ *Table=*tab_p; MPI_MASTER( if(Table->quiet<1) printf("Reusing input file '%s' (Table_Read_Offset)\n", name); ); return Table->rows*Table->columns; } /* open the file */ hfile = Open_File(File, "r", path); if (!hfile) return(-1); else { MPI_MASTER( if(Table->quiet<1) printf("Opening input file '%s' (Table_Read_Offset)\n", path); ); } /* read file state */ stat(path,&stfile); filesize = stfile.st_size; if (offset && *offset) fseek(hfile, *offset, SEEK_SET); begin = ftell(hfile); Table_Init(Table, 0, 0); /* read file content and set the Table */ nelements = Table_Read_Handle(Table, hfile, block_number, max_rows, name); Table->begin = begin; Table->end = ftell(hfile); Table->filesize = (filesize>0 ? filesize : 0); Table_Stat(Table); Table_File_List_store(Table); if (offset) *offset=Table->end; fclose(hfile); return(nelements); } /* end Table_Read_Offset */ /******************************************************************************* * long Table_Read_Offset_Binary(t_Table *Table, char *File, char *type, * long *offset, long rows, long columns) * ACTION: read a single Table from a binary file, starting at offset * Same as Table_Read_Offset(..) except that it handles binary files. * input type: may be "float"/NULL or "double" * offset: pointer to an offset (*offset should be 0 at start) * rows : number of rows (0 means read all) * columns: number of columns * return initialized single Table t_Table structure containing data, header, ... * number of read elements (-1: error, 0:header only) * updated *offset position (where end of reading occured) *******************************************************************************/ long Table_Read_Offset_Binary(t_Table *Table, char *File, char *type, long *offset, long rows, long columns) { /* reads all/a data block in binary 'file' and returns a Table structure */ long nelements, sizeofelement; long filesize; FILE *hfile; char path[1024]; struct stat stfile; double *data = NULL; double *datatmp = NULL; long i; long begin; if (!Table) return(-1); Table_Init(Table, 0, 0); /* open the file */ hfile = Open_File(File, "r", path); if (!hfile) return(-1); else { MPI_MASTER( if(Table->quiet<1) printf("Opening input file '%s' (Table_Read, Binary)\n", path); ); } /* read file state */ stat(File,&stfile); filesize = stfile.st_size; Table->filesize=filesize; /* read file content */ if (type && !strcmp(type,"double")) sizeofelement = sizeof(double); else sizeofelement = sizeof(float); if (offset && *offset) fseek(hfile, *offset, SEEK_SET); begin = ftell(hfile); if (rows && filesize > sizeofelement*columns*rows) nelements = columns*rows; else nelements = (long)(filesize/sizeofelement); if (!nelements || filesize <= *offset) return(0); data = (double*)malloc(nelements*sizeofelement); if (!data) { if(!(Table->quiet>1)) fprintf(stderr,"Error: allocating %ld elements for %s file '%s'. Too big (Table_Read_Offset_Binary).\n", nelements, type, File); exit(-1); } nelements = fread(data, sizeofelement, nelements, hfile); if (!data || !nelements) { if(!(Table->quiet>1)) fprintf(stderr,"Error: reading %ld elements from %s file '%s' (Table_Read_Offset_Binary)\n", nelements, type, File); exit(-1); } Table->begin = begin; Table->end = ftell(hfile); if (offset) *offset=Table->end; fclose(hfile); datatmp = (double*)realloc(data, (double)nelements*sizeofelement); if (!datatmp) { free(data); fprintf(stderr,"Error: reallocating %ld elements for %s file '%s'. Too big (Table_Read_Offset_Binary).\n", nelements, type, File); exit(-1); } else { data = datatmp; } /* copy file data into Table */ if (type && !strcmp(type,"double")) Table->data = data; else { float *s; double *dataf; s = (float*)data; dataf = (double*)malloc(sizeof(double)*nelements); if (!dataf) { fprintf(stderr, "Could not allocate data block of size %ld\n", nelements); exit(-1); } for (i=0; idata = dataf; } strncpy(Table->filename, File, 1024); Table->rows = nelements/columns; Table->columns = columns; Table->array_length = 1; Table->block_number = 1; Table_Stat(Table); return(nelements); } /* end Table_Read_Offset_Binary */ /******************************************************************************* * long Table_Read_Handle(t_Table *Table, FILE *fid, int block_number, long max_rows, char *name) * ACTION: read a single Table from a text file handle (private) * input Table:pointer to a t_Table structure * fid: pointer to FILE handle * block_number: if the file does contain more than one * data block, then indicates which one to get (from index 1) * a 0 value means append/catenate all * max_rows: if non 0, only reads that number of lines * return initialized single Table t_Table structure containing data, header, ... * modified Table t_Table structure containing data, header, ... * number of read elements (-1: error, 0:header only) * The routine stores any line starting with '#', '%' and ';' into the header * Other lines are interpreted as numerical data, and stored. * Data block should be a rectangular matrix or vector. * Data block may be rebined with Table_Rebin (also sort in ascending order) *******************************************************************************/ long Table_Read_Handle(t_Table *Table, FILE *hfile, long block_number, long max_rows, char *name) { /* reads all/a data block from 'file' handle and returns a Table structure */ double *Data = NULL; double *Datatmp = NULL; char *Header = NULL; char *Headertmp = NULL; long malloc_size = CHAR_BUF_LENGTH; long malloc_size_h = 4096; long Rows = 0, Columns = 0; long count_in_array = 0; long count_in_header = 0; long count_invalid = 0; long block_Current_index = 0; char flag_End_row_loop = 0; if (!Table) return(-1); Table_Init(Table, 0, 0); if (name && name[0]!='\0') strncpy(Table->filename, name, 1024); if(!hfile) { fprintf(stderr, "Error: File handle is NULL (Table_Read_Handle).\n"); return (-1); } Header = (char*) calloc(malloc_size_h, sizeof(char)); Data = (double*)calloc(malloc_size, sizeof(double)); if ((Header == NULL) || (Data == NULL)) { fprintf(stderr, "Error: Could not allocate Table and Header (Table_Read_Handle).\n"); return (-1); } int flag_In_array = 0; do { /* while (!flag_End_row_loop) */ char *line=malloc(1024*CHAR_BUF_LENGTH*sizeof(char)); long back_pos=0; /* ftell start of line */ if (!line) { fprintf(stderr,"Could not allocate line buffer\n"); exit(-1); } back_pos = ftell(hfile); if (fgets(line, 1024*CHAR_BUF_LENGTH, hfile) != NULL) { /* analyse line */ /* first skip blank and tabulation characters */ int i = strspn(line, " \t"); /* handle comments: stored in header */ if (NULL != strchr("#%;/", line[i])) { /* line is a comment */ count_in_header += strlen(line); if (count_in_header >= malloc_size_h) { /* if succeed and in array : add (and realloc if necessary) */ malloc_size_h = count_in_header+4096; char *Headertmp = (char*)realloc(Header, malloc_size_h*sizeof(char)); if(!Headertmp) { free(Header); fprintf(stderr, "Error: Could not reallocate Header (Table_Read_Handle).\n"); free(Header); return (-1); } else { Header = Headertmp; } } strncat(Header, line, 4096); flag_In_array=0; /* exit line and file if passed desired block */ if (block_number > 0 && block_number == block_Current_index) { flag_End_row_loop = 1; } /* Continue with next line */ continue; } if (strstr(line, "***")) { count_invalid++; /* Continue with next line */ continue; } /* get the number of columns splitting line with strtok */ char *lexeme; char flag_End_Line = 0; long block_Num_Columns = 0; const char seps[] = " ,;\t\n\r"; lexeme = strtok(line, seps); while (!flag_End_Line) { if ((lexeme != NULL) && (lexeme[0] != '\0')) { /* reading line: the token is not empty */ double X; int count=1; /* test if we have 'NaN','Inf' */ if (!strncasecmp(lexeme,"NaN",3)) X = 0; else if (!strncasecmp(lexeme,"Inf",3) || !strncasecmp(lexeme,"+Inf",4)) X = FLT_MAX; else if (!strncasecmp(lexeme,"-Inf",4)) X = -FLT_MAX; else count = sscanf(lexeme,"%lg",&X); if (count == 1) { /* reading line: the token is a number in the line */ if (!flag_In_array) { /* reading num: not already in a block: starts a new data block */ block_Current_index++; flag_In_array = 1; block_Num_Columns= 0; if (block_number > 0) { /* initialise a new data block */ Rows = 0; count_in_array = 0; } /* else append */ } /* reading num: all blocks or selected block */ if (flag_In_array && (block_number == 0 || block_number == block_Current_index)) { /* starting block: already the desired number of rows ? */ if (block_Num_Columns == 0 && max_rows > 0 && Rows >= max_rows) { flag_End_Line = 1; flag_End_row_loop = 1; flag_In_array = 0; /* reposition to begining of line (ignore line) */ fseek(hfile, back_pos, SEEK_SET); } else { /* store into data array */ if (count_in_array >= malloc_size) { /* realloc data buffer if necessary */ malloc_size = count_in_array*1.5; Datatmp = (double*) realloc(Data, malloc_size*sizeof(double)); if (Datatmp == NULL) { fprintf(stderr, "Error: Can not re-allocate memory %zi (Table_Read_Handle).\n", malloc_size*sizeof(double)); free(Data); return (-1); } else { Data=Datatmp; } } if (0 == block_Num_Columns) Rows++; Data[count_in_array] = X; count_in_array++; block_Num_Columns++; } } /* reading num: end if flag_In_array */ } /* end reading num: end if sscanf lexeme -> numerical */ else { /* reading line: the token is not numerical in that line. end block */ if (block_Current_index == block_number) { flag_End_Line = 1; flag_End_row_loop = 1; } else { flag_In_array = 0; flag_End_Line = 1; } } } else { /* no more tokens in line */ flag_End_Line = 1; if (block_Num_Columns > 0) Columns = block_Num_Columns; } // parse next token lexeme = strtok(NULL, seps); } /* while (!flag_End_Line) */ } /* end: if fgets */ else flag_End_row_loop = 1; /* else fgets : end of file */ free(line); } while (!flag_End_row_loop); /* end while flag_End_row_loop */ Table->block_number = block_number; Table->array_length = 1; // shrink header to actual size (plus terminating 0-byte) if (count_in_header) { Headertmp = (char*)realloc(Header, count_in_header*sizeof(char) + 1); if(!Headertmp) { fprintf(stderr, "Error: Could not shrink Header (Table_Read_Handle).\n"); free(Header); return (-1); } else { Header = Headertmp; } } Table->header = Header; if (count_in_array*Rows*Columns == 0) { Table->rows = 0; Table->columns = 0; free(Data); return (0); } if (Rows * Columns != count_in_array) { fprintf(stderr, "Warning: Read_Table :%s %s Data has %li values that should be %li x %li\n", (Table->filename[0] != '\0' ? Table->filename : ""), (!block_number ? " catenated" : ""), count_in_array, Rows, Columns); Columns = count_in_array; Rows = 1; } if (count_invalid) { fprintf(stderr,"Warning: Read_Table :%s %s Data has %li invalid lines (*****). Ignored.\n", (Table->filename[0] != '\0' ? Table->filename : ""), (!block_number ? " catenated" : ""), count_invalid); } Datatmp = (double*)realloc(Data, count_in_array*sizeof(double)); if(!Datatmp) { fprintf(stderr, "Error: Could reallocate Data block to %li doubles (Table_Read_Handle).\n", count_in_array); free(Data); return (-1); } else { Data = Datatmp; } Table->data = Data; Table->rows = Rows; Table->columns = Columns; return (count_in_array); } /* end Table_Read_Handle */ /******************************************************************************* * long Table_Rebin(t_Table *Table) * ACTION: rebin a single Table, sorting 1st column in ascending order * input Table: single table containing data. * The data block is reallocated in this process * return updated Table with increasing, evenly spaced first column (index 0) * number of data elements (-1: error, 0:empty data) *******************************************************************************/ long Table_Rebin(t_Table *Table) { double new_step=0; long i; /* performs linear interpolation on X axis (0-th column) */ if (!Table) return(-1); if (!Table->data || Table->rows*Table->columns == 0 || !Table->step_x) return(0); Table_Stat(Table); /* recompute statitstics and minimal step */ new_step = Table->step_x; /* minimal step in 1st column */ if (!(Table->constantstep)) /* not already evenly spaced */ { long Length_Table; double *New_Table; Length_Table = ceil(fabs(Table->max_x - Table->min_x)/new_step)+1; /*return early if the rebinned table will become too large*/ if (Length_Table > mcread_table_rebin_maxsize){ fprintf(stderr,"WARNING: (Table_Rebin): Rebinning table from %s would exceed 1M rows. Skipping.\n", Table->filename); return(Table->rows*Table->columns); } New_Table = (double*)malloc(Length_Table*Table->columns*sizeof(double)); if (!New_Table) { fprintf(stderr,"Could not allocate New_Table of size %ld x %ld\n", Length_Table, Table->columns); exit(-1); } for (i=0; i < Length_Table; i++) { long j; double X; X = Table->min_x + i*new_step; New_Table[i*Table->columns] = X; for (j=1; j < Table->columns; j++) New_Table[i*Table->columns+j] = Table_Value(*Table, X, j); } /* end for i */ Table->rows = Length_Table; Table->step_x = new_step; Table->max_x = Table->min_x + (Length_Table-1)*new_step; /*max might not be the same anymore * Use Length_Table -1 since the first and laset rows are the limits of the defined interval.*/ free(Table->data); Table->data = New_Table; Table->constantstep=1; } /* end else (!constantstep) */ return (Table->rows*Table->columns); } /* end Table_Rebin */ /******************************************************************************* * double Table_Index(t_Table Table, long i, long j) * ACTION: read an element [i,j] of a single Table * input Table: table containing data * i : index of row (0:Rows-1) * j : index of column (0:Columns-1) * return Value = data[i][j] * Returns Value from the i-th row, j-th column of Table * Tests are performed on indexes i,j to avoid errors *******************************************************************************/ #ifndef MIN #define MIN(a, b) (((a) < (b)) ? (a) : (b)) #endif #ifndef MAX #define MAX(a, b) (((a) > (b)) ? (a) : (b)) #endif double Table_Index(t_Table Table, long i, long j) { long AbsIndex; if (Table.rows == 1 || Table.columns == 1) { /* vector */ j = MIN(MAX(0, i+j), Table.columns*Table.rows - 1); i = 0; } else { /* matrix */ i = MIN(MAX(0, i), Table.rows - 1); j = MIN(MAX(0, j), Table.columns - 1); } /* handle vectors specifically */ AbsIndex = i*(Table.columns)+j; if (Table.data != NULL) return (Table.data[AbsIndex]); else return 0; } /* end Table_Index */ /******************************************************************************* * void Table_SetElement(t_Table *Table, long i, long j, double value) * ACTION: set an element [i,j] of a single Table * input Table: table containing data * i : index of row (0:Rows-1) * j : index of column (0:Columns-1) * value = data[i][j] * Returns 0 in case of error * Tests are performed on indexes i,j to avoid errors *******************************************************************************/ int Table_SetElement(t_Table *Table, long i, long j, double value) { long AbsIndex; if (Table->rows == 1 || Table->columns == 1) { /* vector */ j = MIN(MAX(0, i+j), Table->columns*Table->rows - 1); i=0; } else { /* matrix */ i = MIN(MAX(0, i), Table->rows - 1); j = MIN(MAX(0, j), Table->columns - 1); } AbsIndex = i*(Table->columns)+j; if (Table->data != NULL) { Table->data[AbsIndex] = value; return 1; } return 0; } /* end Table_SetElement */ /******************************************************************************* * double Table_Value(t_Table Table, double X, long j) * ACTION: read column [j] of a single Table at row which 1st column is X * input Table: table containing data. * X : data value in the first column (index 0) * j : index of column from which is extracted the Value (0:Columns-1) * return Value = data[index for X][j] with linear interpolation * Returns Value from the j-th column of Table corresponding to the * X value for the 1st column (index 0) * Tests are performed (within Table_Index) on indexes i,j to avoid errors * NOTE: data should rather be monotonic, and evenly sampled. *******************************************************************************/ double Table_Value(t_Table Table, double X, long j) { long Index = -1; double X1=0, Y1=0, X2=0, Y2=0; double ret=0; if (X > Table.max_x) return Table_Index(Table,Table.rows-1 ,j); if (X < Table.min_x) return Table_Index(Table,0 ,j); // Use constant-time lookup when possible if(Table.constantstep) { Index = (long)floor( (X - Table.min_x) / (Table.max_x - Table.min_x) * (Table.rows-1)); X1 = Table_Index(Table,Index-1,0); X2 = Table_Index(Table,Index ,0); } // Use binary search on large, monotonic tables else if(Table.monotonic && Table.rows > 100) { long left = Table.min_x; long right = Table.max_x; while (!((X1 <= X) && (X < X2)) && (right - left > 1)) { Index = (left + right) / 2; X1 = Table_Index(Table, Index-1, 0); X2 = Table_Index(Table, Index, 0); if (X < X1) { right = Index; } else { left = Index; } } } // Fall back to linear search, if no-one else has set X1, X2 correctly if (!((X1 <= X) && (X < X2))) { /* look for index surrounding X in the table -> Index */ for (Index=1; Index <= Table.rows-1; Index++) { X1 = Table_Index(Table, Index-1,0); X2 = Table_Index(Table, Index ,0); if ((X1 <= X) && (X < X2)) break; } /* end for Index */ } Y1 = Table_Index(Table,Index-1, j); Y2 = Table_Index(Table,Index , j); #ifdef OPENACC #define strcmp(a,b) str_comp(a,b) #endif if (!strcmp(Table.method,"linear")) { ret = Table_Interp1d(X, X1,Y1, X2,Y2); } else if (!strcmp(Table.method,"nearest")) { ret = Table_Interp1d_nearest(X, X1,Y1, X2,Y2); } #ifdef OPENACC #ifdef strcmp #undef strcmp #endif #endif return ret; } /* end Table_Value */ /******************************************************************************* * double Table_Value2d(t_Table Table, double X, double Y) * ACTION: read element [X,Y] of a matrix Table * input Table: table containing data. * X : row index, may be non integer * Y : column index, may be non integer * return Value = data[index X][index Y] with bi-linear interpolation * Returns Value for the indices [X,Y] * Tests are performed (within Table_Index) on indexes i,j to avoid errors * NOTE: data should rather be monotonic, and evenly sampled. *******************************************************************************/ double Table_Value2d(t_Table Table, double X, double Y) { long x1,x2,y1,y2; double z11,z12,z21,z22; double ret=0; x1 = (long)floor(X); y1 = (long)floor(Y); if (x1 > Table.rows-1 || x1 < 0) { x2 = x1; } else { x2 = x1 + 1; } if (y1 > Table.columns-1 || y1 < 0) { y2 = y1; } else { y2 = y1 + 1; } z11 = Table_Index(Table, x1, y1); if (y2 != y1) z12=Table_Index(Table, x1, y2); else z12 = z11; if (x2 != x1) z21=Table_Index(Table, x2, y1); else z21 = z11; if (y2 != y1) z22=Table_Index(Table, x2, y2); else z22 = z21; #ifdef OPENACC #define strcmp(a,b) str_comp(a,b) #endif if (!strcmp(Table.method,"linear")) ret = Table_Interp2d(X,Y, x1,y1,x2,y2, z11,z12,z21,z22); #ifdef OPENACC #ifdef strcmp #undef strcmp #endif #endif else { if (fabs(X-x1) < fabs(X-x2)) { if (fabs(Y-y1) < fabs(Y-y2)) ret = z11; else ret = z12; } else { if (fabs(Y-y1) < fabs(Y-y2)) ret = z21; else ret = z22; } } return ret; } /* end Table_Value2d */ /******************************************************************************* * void Table_Free(t_Table *Table) * ACTION: free a single Table. First Call Table_File_list_gc. If this returns * non-zero it means there are more refernces to the table, and so the table * should not bee freed. * return: empty Table *******************************************************************************/ void Table_Free(t_Table *Table) { if( !Table_File_List_gc(Table) ){ return; } if (!Table) return; if (Table->data != NULL) free(Table->data); if (Table->header != NULL) free(Table->header); Table->data = NULL; Table->header = NULL; } /* end Table_Free */ /****************************************************************************** * void Table_Info(t_Table Table) * ACTION: print informations about a single Table *******************************************************************************/ long Table_Info(t_Table Table) { char buffer[256]; long ret=0; if (!Table.block_number) strcpy(buffer, "catenated"); else sprintf(buffer, "block %li", Table.block_number); printf("Table from file '%s' (%s)", Table.filename[0] != '\0' ? Table.filename : "", buffer); if ((Table.data != NULL) && (Table.rows*Table.columns)) { printf(" is %li x %li ", Table.rows, Table.columns); if (Table.rows*Table.columns > 1) printf("(x=%g:%g)", Table.min_x, Table.max_x); else printf("(x=%g) ", Table.min_x); ret = Table.rows*Table.columns; if (Table.monotonic) printf(", monotonic"); if (Table.constantstep) printf(", constant step"); printf(". interpolation: %s\n", Table.method); } else printf(" is empty.\n"); if (Table.header && strlen(Table.header)) { char *header; int i; header = malloc(80); if (!header) return(ret); for (i=0; i<80; header[i++]=0); strncpy(header, Table.header, 75); if (strlen(Table.header) > 75) { strcat( header, " ..."); } for (i=0; iheader = NULL; Table->filename[0]= '\0'; Table->filesize= 0; Table->min_x = 0; Table->max_x = 0; Table->step_x = 0; Table->block_number = 0; Table->array_length = 0; Table->monotonic = 0; Table->constantstep = 0; Table->begin = 0; Table->end = 0; strcpy(Table->method,"linear"); if (rows*columns >= 1) { data = (double*)malloc(rows*columns*sizeof(double)); if (data) for (i=0; i < rows*columns; data[i++]=0); else { if(Table->quiet<2) fprintf(stderr,"Error: allocating %ld double elements." "Too big (Table_Init).\n", rows*columns); rows = columns = 0; } } Table->rows = (rows >= 1 ? rows : 0); Table->columns = (columns >= 1 ? columns : 0); Table->data = data; return(Table->rows*Table->columns); } /* end Table_Init */ /****************************************************************************** * long Table_Write(t_Table Table, char *file, x1,x2, y1,y2) * ACTION: write a Table to disk (ascii). * when x1=x2=0 or y1=y2=0, the table default limits are used. * return: 0=all is fine, non-0: error *******************************************************************************/ MCDETECTOR Table_Write(t_Table Table, char *file, char *xl, char *yl, double x1, double x2, double y1, double y2) { MCDETECTOR detector; if ((Table.data == NULL) && (Table.rows*Table.columns)) { detector.m = 0; detector.xmin = 0; detector.xmax = 0; detector.ymin = 0; detector.ymax = 0; detector.zmin = 0; detector.zmax = 0; detector.intensity = 0; detector.error = 0; detector.events = 0; detector.min = 0; detector.max = 0; detector.mean = 0; detector.centerX = 0; detector.halfwidthX = 0; detector.centerY = 0; detector.halfwidthY = 0; detector.rank = 0; detector.istransposed = 0; detector.n = 0; detector.p = 0; detector.date_l = 0; detector.p0 = NULL; detector.p1 = NULL; detector.p2 = NULL; return(detector); /* Table is empty - nothing to do */ } if (!x1 && !x2) { x1 = Table.min_x; x2 = Table.max_x; } if (!y1 && !y2) { y1 = 1; y2 = Table.columns; } /* transfer content of the Table into a 2D detector */ Coords coords = { 0, 0, 0}; Rotation rot; rot_set_rotation(rot, 0, 0, 0); if (Table.rows == 1 || Table.columns == 1) { detector = mcdetector_out_1D(Table.filename, xl ? xl : "", yl ? yl : "", "x", x1, x2, Table.rows * Table.columns, NULL, Table.data, NULL, file, file, coords, rot,9999); } else { detector = mcdetector_out_2D(Table.filename, xl ? xl : "", yl ? yl : "", x1, x2, y1, y2, Table.rows, Table.columns, NULL, Table.data, NULL, file, file, coords, rot,9999); } return(detector); } /****************************************************************************** * void Table_Stat(t_Table *Table) * ACTION: computes min/max/mean step of 1st column for a single table (private) * return: updated Table *******************************************************************************/ static void Table_Stat(t_Table *Table) { long i; double max_x, min_x; double row=1; char monotonic=1; char constantstep=1; double step=0; long n; if (!Table) return; if (!Table->rows || !Table->columns) return; if (Table->rows == 1) row=0; // single row max_x = -FLT_MAX; min_x = FLT_MAX; n = (row ? Table->rows : Table->columns); /* get min and max of first column/vector */ for (i=0; i < n; i++) { double X; X = (row ? Table_Index(*Table,i ,0) : Table_Index(*Table,0, i)); if (X < min_x) min_x = X; if (X > max_x) max_x = X; } /* for */ /* test for monotonicity and constant step if the table is an XY or single vector */ if (n > 1) { /* mean step */ step = (max_x - min_x)/(n-1); /* now test if table is monotonic on first column, and get minimal step size */ for (i=0; i < n-1; i++) { double X, diff;; X = (row ? Table_Index(*Table,i ,0) : Table_Index(*Table,0, i)); diff = (row ? Table_Index(*Table,i+1,0) : Table_Index(*Table,0, i+1)) - X; if (diff && fabs(diff) < fabs(step)) step = diff; /* change sign ? */ if ((max_x - min_x)*diff < 0 && monotonic) monotonic = 0; } /* end for */ /* now test if steps are constant within READ_TABLE_STEPTOL */ if(!step){ /*means there's a disconitnuity -> not constantstep*/ constantstep=0; }else if (monotonic) { for (i=0; i < n-1; i++) { double X, diff; X = (row ? Table_Index(*Table,i ,0) : Table_Index(*Table,0, i)); diff = (row ? Table_Index(*Table,i+1,0) : Table_Index(*Table,0, i+1)) - X; if ( fabs(step)*(1+READ_TABLE_STEPTOL) < fabs(diff) || fabs(diff) < fabs(step)*(1-READ_TABLE_STEPTOL) ) { constantstep = 0; break; } } } } Table->step_x= step; Table->max_x = max_x; Table->min_x = min_x; Table->monotonic = monotonic; Table->constantstep = constantstep; } /* end Table_Stat */ /****************************************************************************** * t_Table *Table_Read_Array(char *File, long *blocks) * ACTION: read as many data blocks as available, iteratively from file * return: initialized t_Table array, last element is an empty Table. * the number of extracted blocks in non NULL pointer *blocks *******************************************************************************/ t_Table *Table_Read_Array(char *File, long *blocks) { t_Table *Table_Array = NULL; t_Table *Table_Arraytmp = NULL; long offset=0; long block_number=0; long allocated=256; long nelements=1; /* first allocate an initial empty t_Table array */ Table_Array = (t_Table *)malloc(allocated*sizeof(t_Table)); if (!Table_Array) { fprintf(stderr, "Error: Can not allocate memory %zi (Table_Read_Array).\n", allocated*sizeof(t_Table)); *blocks = 0; return (NULL); } while (nelements > 0) { t_Table Table; /* if ok, set t_Table block number else exit loop */ block_number++; Table.block_number = block_number; /* access file at offset and get following block. Block number is from the set offset * hence the hardcoded 1 - i.e. the next block counted from offset.*/ nelements = Table_Read_Offset(&Table, File, 1, &offset,0); /*if the block is empty - don't store it*/ if (nelements>0){ /* if t_Table array is not long enough, expand and realocate */ if (block_number >= allocated-1) { allocated += 256; Table_Arraytmp = (t_Table *)realloc(Table_Array, allocated*sizeof(t_Table)); if (!Table_Arraytmp) { fprintf(stderr, "Error: Can not re-allocate memory %zi (Table_Read_Array).\n", allocated*sizeof(t_Table)); free(Table_Array); *blocks = 0; return (NULL); } else { Table_Array = Table_Arraytmp; } } /* store it into t_Table array */ //snprintf(Table.filename, 1024, "%s#%li", File, block_number-1); Table_Array[block_number-1] = Table; } /* continues until we find an empty block */ } /* send back number of extracted blocks */ if (blocks) *blocks = block_number-1; /* now store total number of elements in Table array */ for (offset=0; offset < block_number; Table_Array[offset++].array_length = block_number-1); return(Table_Array); } /* end Table_Read_Array */ /******************************************************************************* * void Table_Free_Array(t_Table *Table) * ACTION: free a Table array *******************************************************************************/ void Table_Free_Array(t_Table *Table) { long index; if (!Table) return; for (index=0;index < Table[0].array_length; index++){ Table_Free(&Table[index]); } free(Table); } /* end Table_Free_Array */ /****************************************************************************** * long Table_Info_Array(t_Table *Table) * ACTION: print informations about a Table array * return: number of elements in the Table array *******************************************************************************/ long Table_Info_Array(t_Table *Table) { long index=0; if (!Table) return(-1); while (index < Table[index].array_length && (Table[index].data || Table[index].header) && (Table[index].rows*Table[index].columns) ) { Table_Info(Table[index]); index++; } printf("This Table array contains %li elements\n", index); return(index); } /* end Table_Info_Array */ /****************************************************************************** * char **Table_ParseHeader(char *header, symbol1, symbol2, ..., NULL) * ACTION: search for char* symbols in header and return their value or NULL * the search is not case sensitive. * Last argument MUST be NULL * return: array of char* with line following each symbol, or NULL if not found *******************************************************************************/ #ifndef MyNL_ARGMAX #define MyNL_ARGMAX 50 #endif char **Table_ParseHeader_backend(char *header, ...){ va_list ap; char exit_flag=0; int counter =0; char **ret =NULL; if (!header || header[0]=='\0') return(NULL); ret = (char**)calloc(MyNL_ARGMAX, sizeof(char*)); if (!ret) { printf("Table_ParseHeader: Cannot allocate %i values array for Parser (Table_ParseHeader).\n", MyNL_ARGMAX); return(NULL); } for (counter=0; counter < MyNL_ARGMAX; ret[counter++] = NULL); counter=0; va_start(ap, header); while(!exit_flag && counter < MyNL_ARGMAX-1) { char *arg_char=NULL; char *pos =NULL; /* get variable argument value as a char */ arg_char = va_arg(ap, char *); if (!arg_char || arg_char[0]=='\0'){ exit_flag = 1; break; } /* search for the symbol in the header */ pos = (char*)strcasestr(header, arg_char); if (pos) { char *eol_pos; eol_pos = strchr(pos+strlen(arg_char), '\n'); if (!eol_pos) eol_pos = strchr(pos+strlen(arg_char), '\r'); if (!eol_pos) eol_pos = pos+strlen(pos)-1; ret[counter] = (char*)malloc(eol_pos - pos); if (!ret[counter]) { printf("Table_ParseHeader: Cannot allocate value[%i] array for Parser searching for %s (Table_ParseHeader).\n", counter, arg_char); exit_flag = 1; break; } strncpy(ret[counter], pos+strlen(arg_char), eol_pos - pos - strlen(arg_char)); ret[counter][eol_pos - pos - strlen(arg_char)]='\0'; } counter++; } va_end(ap); return(ret); } /* Table_ParseHeader */ /****************************************************************************** * double Table_Interp1d(x, x1, y1, x2, y2) * ACTION: interpolates linearly at x between y1=f(x1) and y2=f(x2) * return: y=f(x) value *******************************************************************************/ double Table_Interp1d(double x, double x1, double y1, double x2, double y2) { double slope; if (x2 == x1) return (y1+y2)/2; if (y1 == y2) return y1; slope = (y2 - y1)/(x2 - x1); return y1+slope*(x - x1); } /* Table_Interp1d */ /****************************************************************************** * double Table_Interp1d_nearest(x, x1, y1, x2, y2) * ACTION: table lookup with nearest method at x between y1=f(x1) and y2=f(x2) * return: y=f(x) value *******************************************************************************/ double Table_Interp1d_nearest(double x, double x1, double y1, double x2, double y2) { if (fabs(x-x1) < fabs(x-x2)) return (y1); else return(y2); } /* Table_Interp1d_nearest */ /****************************************************************************** * double Table_Interp2d(x,y, x1,y1, x2,y2, z11,z12,z21,z22) * ACTION: interpolates bi-linearly at (x,y) between z1=f(x1,y1) and z2=f(x2,y2) * return: z=f(x,y) value * x,y | x1 x2 * ---------------- * y1 | z11 z21 * y2 | z12 z22 *******************************************************************************/ double Table_Interp2d(double x, double y, double x1, double y1, double x2, double y2, double z11, double z12, double z21, double z22) { double ratio_x, ratio_y; if (x2 == x1) return Table_Interp1d(y, y1,z11, y2,z12); if (y1 == y2) return Table_Interp1d(x, x1,z11, x2,z21); ratio_y = (y - y1)/(y2 - y1); ratio_x = (x - x1)/(x2 - x1); return (1-ratio_x)*(1-ratio_y)*z11 + ratio_x*(1-ratio_y)*z21 + ratio_x*ratio_y*z22 + (1-ratio_x)*ratio_y*z12; } /* Table_Interp2d */ /* end of read_table-lib.c */ #endif // READ_TABLE_LIB_C /* Shared user declarations for all components types 'Isotropic_Sqw'. */ #ifndef ISOTROPIC_SQW #define ISOTROPIC_SQW $Revision$ /* {j d F2 DW Dd inv2d q F} + { Sq if j == -1}*/ #ifndef Crystallographica #define Crystallographica { 4,5,7,0,0,0,0, 0,0 } #define Fullprof { 4,0,8,0,0,5,0, 0,0 } #define Undefined { 0,0,0,0,0,0,0, 0,0 } #define Lazy {17,6,0,0,0,0,0,13,0 } #endif /* special case for [q,Sq] table */ #define qSq {-1,0,0,0,0,0,1, 0,0 } /******************************************************************************* * * McStas, neutron ray-tracing package * Copyright (C) 1997-2008, All rights reserved * Risoe National Laboratory, Roskilde, Denmark * Institut Laue Langevin, Grenoble, France * * Runtime: share/interoff.h * * %Identification * Written by: Reynald Arnerin * Date: Jun 12, 2008 * Release: * Version: * * Object File Format intersection header for McStas. Requires the qsort function. * * Such files may be obtained with e.g. * qhull < points.xyz Qx Qv Tv o > points.off * where points.xyz has format: * 3 * * * ... * The resulting file should have its first line being changed from '3' into 'OFF'. * It can then be displayed with geomview. * A similar, but somewhat older solution is to use 'powercrust' with e.g. * powercrust -i points.xyz * which will generate a 'pc.off' file to be renamed as suited. * *******************************************************************************/ #ifndef INTEROFF_LIB_H #define INTEROFF_LIB_H "$Revision$" #ifndef OFF_EPSILON #define OFF_EPSILON 1e-13 #endif #ifndef OFF_INTERSECT_MAX #ifdef OPENACC #define OFF_INTERSECT_MAX 100 #else #define OFF_INTERSECT_MAX 1024 #endif #endif //#include #define N_VERTEX_DISPLAYED 200000 typedef struct intersection { MCNUM time; //time of the intersection Coords v; //intersection point Coords normal; //normal vector of the surface intersected short in_out; //1 if the ray enters the volume, -1 otherwise short edge; //1 if the intersection is on the boundary of the polygon, and error is possible unsigned long index; // index of the face } intersection; typedef struct polygon { MCNUM* p; //vertices of the polygon in adjacent order, this way : x1 | y1 | z1 | x2 | y2 | z2 ... int npol; //number of vertices #pragma acc shape(p[0:npol]) init_needed(npol) Coords normal; double D; } polygon; typedef struct off_struct { long vtxSize; long polySize; long faceSize; Coords* vtxArray; #pragma acc shape(vtxArray[0:vtxSize]) init_needed(vtxSize) Coords* normalArray; #pragma acc shape(vtxArray[0:faceSize]) init_needed(faceSize) unsigned long* faceArray; #pragma acc shape(vtxArray[0:faceSize][0:polySize]) init_needed(faceSize,polySize) double* DArray; #pragma acc shape(vtxArray[0:polySize]) init_needed(polySize) char *filename; int mantidflag; long mantidoffset; intersection intersects[OFF_INTERSECT_MAX]; // After a call to off_intersect_all contains the list of intersections. int nextintersect; // 'Next' intersection (first t>0) solution after call to off_intersect_all int numintersect; // Number of intersections after call to off_intersect_all } off_struct; /******************************************************************************* * long off_init( char *offfile, double xwidth, double yheight, double zdepth, off_struct* data) * ACTION: read an OFF file, optionally center object and rescale, initialize OFF data structure * INPUT: 'offfile' OFF file to read * 'xwidth,yheight,zdepth' if given as non-zero, apply bounding box. * Specifying only one of these will also use the same ratio on all axes * 'notcenter' center the object to the (0,0,0) position in local frame when set to zero * RETURN: number of polyhedra and 'data' OFF structure *******************************************************************************/ long off_init( char *offfile, double xwidth, double yheight, double zdepth, int notcenter, off_struct* data); /******************************************************************************* * int off_intersect_all(double* t0, double* t3, Coords *n0, Coords *n3, double x, double y, double z, double vx, double vy, double vz, double ax, double ay, double az, off_struct *data ) * ACTION: computes intersection of neutron trajectory with an object. * INPUT: x,y,z and vx,vy,vz are the position and velocity of the neutron * ax, ay, az are the local acceleration vector * data points to the OFF data structure * RETURN: the number of polyhedral which trajectory intersects * t0 and t3 are the smallest incoming and outgoing intersection times * n0 and n3 are the corresponding normal vectors to the surface * data is the full OFF structure, including a list intersection type *******************************************************************************/ #pragma acc routine int off_intersect_all(double* t0, double* t3, Coords *n0, Coords *n3, double x, double y, double z, double vx, double vy, double vz, double ax, double ay, double az, off_struct *data ); /******************************************************************************* * int off_intersect(double* t0, double* t3, Coords *n0, Coords *n3, double x, double y, double z, double vx, double vy, double vz, double ax, double ay, double az, off_struct data ) * ACTION: computes intersection of neutron trajectory with an object. * INPUT: x,y,z and vx,vy,vz are the position and velocity of the neutron * ax, ay, az are the local acceleration vector * data points to the OFF data structure * RETURN: the number of polyhedral which trajectory intersects * t0 and t3 are the smallest incoming and outgoing intersection times * n0 and n3 are the corresponding normal vectors to the surface *******************************************************************************/ #pragma acc routine int off_intersect(double* t0, double* t3, Coords *n0, Coords *n3, double x, double y, double z, double vx, double vy, double vz, double ax, double ay, double az, off_struct data ); /***************************************************************************** * int off_intersectx(double* l0, double* l3, Coords *n0, Coords *n3, double x, double y, double z, double kx, double ky, double kz, off_struct data ) * ACTION: computes intersection of an xray trajectory with an object. * INPUT: x,y,z and kx,ky,kz, are spatial coordinates and wavevector of the x-ray * respectively. data points to the OFF data structure. * RETURN: the number of polyhedral the trajectory intersects * l0 and l3 are the smallest incoming and outgoing intersection lengths * n0 and n3 are the corresponding normal vectors to the surface *******************************************************************************/ #pragma acc routine int off_x_intersect(double *l0,double *l3, Coords *n0, Coords *n3, double x, double y, double z, double kx, double ky, double kz, off_struct data ); /******************************************************************************* * void off_display(off_struct data) * ACTION: display up to N_VERTEX_DISPLAYED points from the object *******************************************************************************/ void off_display(off_struct); /******************************************************************************* void p_to_quadratic(double eq[], Coords acc, Coords pos, Coords vel, double* teq) * ACTION: define the quadratic for the intersection of a parabola with a plane * INPUT: 'eq' plane equation * 'acc' acceleration vector * 'vel' velocity of the particle * 'pos' position of the particle * equation of plane A * x + B * y + C * z - D = 0 * eq[0] = (C*az)/2+(B*ay)/2+(A*ax)/2 * eq[1] = C*vz+B*vy+A*vx * eq[2] = C*z0+B*y0+A*x0-D * RETURN: equation of parabola: teq(0) * t^2 + teq(1) * t + teq(2) *******************************************************************************/ void p_to_quadratic(Coords norm, MCNUM d, Coords acc, Coords pos, Coords vel, double* teq); /******************************************************************************* int quadraticSolve(double eq[], double* x1, double* x2); * ACTION: solves the quadratic for the roots x1 and x2 * eq[0] * t^2 + eq[1] * t + eq[2] = 0 * INPUT: 'eq' the coefficients of the parabola * RETURN: roots x1 and x2 and the number of solutions *******************************************************************************/ int quadraticSolve(double* eq, double* x1, double* x2); #endif /* end of interoff-lib.h */ /******************************************************************************* * * McStas, neutron ray-tracing package * Copyright (C) 1997-2008, All rights reserved * Risoe National Laboratory, Roskilde, Denmark * Institut Laue Langevin, Grenoble, France * * Runtime: share/interoff-lib.c * * %Identification * Written by: Reynald Arnerin * Date: Jun 12, 2008 * Origin: ILL * Release: $Revision$ * Version: McStas X.Y * * Object File Format intersection library for McStas. Requires the qsort function. * * Such files may be obtained with e.g. * qhull < points.xyz Qx Qv Tv o > points.off * where points.xyz has format (it supports comments): * 3 * * * ... * The resulting file should have its first line being changed from '3' into 'OFF'. * It can then be displayed with geomview. * A similar, but somewhat older solution is to use 'powercrust' with e.g. * powercrust -i points.xyz * which will generate a 'pc.off' file to be renamed as suited. * *******************************************************************************/ #ifndef INTEROFF_LIB_H #include "interoff-lib.h" #endif #ifndef INTEROFF_LIB_C #define INTEROFF_LIB_C "$Revision$" #ifdef OPENACC // If on GPU map fprintf to printf #define fprintf(stderr,...) printf(__VA_ARGS__) #endif #pragma acc routine double off_F(double x, double y,double z,double A,double B,double C,double D) { return ( A*x + B*y + C*z + D ); } #pragma acc routine char off_sign(double a) { if (a<0) return(-1); else if (a==0) return(0); else return(1); } // off_normal ****************************************************************** //gives the normal vector of p #pragma acc routine void off_normal(Coords* n, polygon p) { //using Newell method int i=0,j=0; n->x=0;n->y=0;n->z=0; for (i = 0, j = p.npol-1; i < p.npol; j = i++) { MCNUM x1=p.p[3*i], y1=p.p[3*i+1], z1=p.p[3*i+2]; MCNUM x2=p.p[3*j], y2=p.p[3*j+1], z2=p.p[3*j+2]; // n is the cross product of v1*v2 n->x += (y1 - y2) * (z1 + z2); n->y += (z1 - z2) * (x1 + x2); n->z += (x1 - x2) * (y1 + y2); } } /* off_normal */ // off_pnpoly ****************************************************************** //based on http://www.ecse.rpi.edu/Homepages/wrf/Research/Short_Notes/pnpoly.html //return 0 if the vertex is out // 1 if it is in // -1 if on the boundary #pragma acc routine int off_pnpoly(polygon p, Coords v) { int i=0, c = 0; MCNUM minx=FLT_MAX,maxx=-FLT_MAX,miny=FLT_MAX,maxy=-FLT_MAX,minz=FLT_MAX,maxz=-FLT_MAX; MCNUM areax=0,areay=0,areaz=0; int pol2dx=0,pol2dy=1; //2d restriction of the poly MCNUM x=v.x,y=v.y; /*areax: projected area with x-scratched = |v1_yz x v2_yz|, where v1=(x1-x0,0,z1-z0) & v2=(x2-x0,0,z2-z0).*/ /* In principle, if polygon is triangle area should be scaled by 1/2, but this is irrelevant for finding the maximum area.*/ /* Similarly for y and z scratched.*/ areax=coords_len(coords_xp( coords_set(0,p.p[3*1+1]-p.p[0+1],p.p[3*1+2]-p.p[0+2]), coords_set(0,p.p[3*2+1]-p.p[0+1],p.p[3*2+2]-p.p[0+2]))); areay=coords_len(coords_xp( coords_set(p.p[3*1+0]-p.p[0+0],0,p.p[3*1+2]-p.p[0+2]), coords_set(p.p[3*2+0]-p.p[0+0],0,p.p[3*2+2]-p.p[0+2]))); areaz=coords_len(coords_xp( coords_set(p.p[3*1+0]-p.p[0+0],p.p[3*1+1]-p.p[0+1],0), coords_set(p.p[3*2+0]-p.p[0+0],p.p[3*2+1]-p.p[0+1],0))); if(areaztime = inter->edge = inter->in_out=0; inter->v = inter->normal = coords_set(0,0,1); if (fabs(ndir) < OFF_EPSILON) // ray is parallel to polygon plane { if (nw0 == 0) // ray lies in polygon plane (infinite number of solution) return 0; else return 0; // ray disjoint from plane (no solution) } // get intersect point of ray with polygon plane inter->time = nw0 / ndir; //parametric value the point on line (a,b) inter->v = coords_set(a.x + inter->time * dir.x,// intersect point of ray and plane a.y + inter->time * dir.y, a.z + inter->time * dir.z); int res=off_pnpoly(p,inter->v); inter->edge=(res==-1); if (ndir<0) inter->in_out=1; //the negative dot product means we enter the surface else inter->in_out=-1; inter->normal=p.normal; return res; //true if the intersection point lies inside the poly } /* off_intersectPoly */ // off_getBlocksIndex ********************************************************** /*reads the indexes at the beginning of the off file as this : line 1 OFF line 2 nbVertex nbFaces nbEdges */ FILE *off_getBlocksIndex(char* filename, long* vtxSize, long* polySize ) { FILE* f = Open_File(filename,"r", NULL); /* from read_table-lib: FILE *Open_File(char *name, char *Mode, char *path) */ if (!f) return (f); char line[CHAR_BUF_LENGTH]; char *ret=0; *vtxSize = *polySize = 0; /* **************** start to read the file header */ /* OFF file: 'OFF' or '3' */ ret=fgets(line,CHAR_BUF_LENGTH , f);// line 1 = "OFF" if (ret == NULL) { fprintf(stderr, "Error: Can not read 1st line in file %s (interoff/off_getBlocksIndex)\n", filename); exit(1); } if (strlen(line)>5) { fprintf(stderr,"Error: First line in %s is too long (=%lu). Possibly the line is not terminated by '\\n'.\n" " The first line is required to be exactly 'OFF', '3' or 'ply'.\n", filename,(long unsigned)strlen(line)); fclose(f); return(NULL); } if (strncmp(line,"OFF",3) && strncmp(line,"3",1) && strncmp(line,"ply",1)) { fprintf(stderr, "Error: %s is probably not an OFF, NOFF or PLY file (interoff/off_getBlocksIndex).\n" " Requires first line to be 'OFF', '3' or 'ply'.\n",filename); fclose(f); return(NULL); } if (!strncmp(line,"OFF",3) || !strncmp(line,"3",1)) { do /* OFF file: skip # comments which may be there */ { ret=fgets(line,CHAR_BUF_LENGTH , f); if (ret == NULL) { fprintf(stderr, "Error: Can not read line in file %s (interoff/off_getBlocksIndex)\n", filename); exit(1); } } while (line[0]=='#'); //line = nblines of vertex,faces and edges arrays sscanf(line,"%lu %lu",vtxSize,polySize); } else { do /* PLY file: read all lines until find 'end_header' and locate 'element faces' and 'element vertex' */ { ret=fgets(line,CHAR_BUF_LENGTH , f); if (ret == NULL) { fprintf(stderr, "Error: Can not read line in file %s (interoff/off_getBlocksIndex)\n", filename); exit(1); } if (!strncmp(line,"element face",12)) sscanf(line,"element face %lu",polySize); else if (!strncmp(line,"element vertex",14)) sscanf(line,"element vertex %lu",vtxSize); else if (!strncmp(line,"format binary",13)) exit(fprintf(stderr, "Error: Can not read binary PLY file %s, only 'format ascii' (interoff/off_getBlocksIndex)\n%s\n", filename, line)); } while (strncmp(line,"end_header",10)); } /* The FILE is left opened ready to read 'vtxSize' vertices (vtxSize *3 numbers) and then polySize polygons (rows) */ return(f); } /* off_getBlocksIndex */ // off_init_planes ************************************************************* //gives the equations of 2 perpandicular planes of [ab] #pragma acc routine void off_init_planes(Coords a, Coords b, MCNUM* A1, MCNUM* C1, MCNUM* D1, MCNUM *A2, MCNUM* B2, MCNUM* C2, MCNUM* D2) { //direction vector of [a b] Coords dir={b.x-a.x, b.y-a.y, b.z-a.z}; //the plane parallel to the 'y' is computed with the normal vector of the projection of [ab] on plane 'xz' *A1= dir.z; *C1=-dir.x; if(*A1!=0 || *C1!=0) *D1=-(a.x)*(*A1)-(a.z)*(*C1); else { //the plane does not support the vector, take the one parallel to 'z'' *A1=1; //B1=dir.x=0 *D1=-(a.x); } //the plane parallel to the 'x' is computed with the normal vector of the projection of [ab] on plane 'yz' *B2= dir.z; *C2=-dir.y; *A2= 0; if (*B2==0 && *C2==0) { //the plane does not support the vector, take the one parallel to 'z' *B2=1; //B1=dir.x=0 *D2=-(a.y); } else { if (dir.z==0) { //the planes are the same, take the one parallel to 'z' *A2= dir.y; *B2=-dir.x; *D2=-(a.x)*(*A2)-(a.y)*(*B2); } else *D2=-(a.y)**B2-(a.z)**C2; } } /* off_init_planes */ // off_clip_3D_mod ************************************************************* #pragma acc routine int off_clip_3D_mod(intersection* t, Coords a, Coords b, Coords* vtxArray, unsigned long vtxSize, unsigned long* faceArray, unsigned long faceSize, Coords* normalArray) { MCNUM A1=0, C1=0, D1=0, A2=0, B2=0, C2=0, D2=0; //perpendicular plane equations to [a,b] off_init_planes(a, b, &A1, &C1, &D1, &A2, &B2, &C2, &D2); int t_size=0; MCNUM popol[3*4]; /*3 dimensions and max 4 vertices to form a polygon*/ unsigned long i=0,indPoly=0; //exploring the polygons : i=indPoly=0; while (iOFF_INTERSECT_MAX) { fprintf(stderr, "Warning: number of intersection exceeded (%d) (interoff-lib/off_clip_3D_mod)\n", OFF_INTERSECT_MAX); return (t_size); } #endif //both planes intersect the polygon, let's find the intersection point //our polygon : int k; for (k=0; k t[0].time) { t[0]=x; } } else { /* Case 2, positive time */ intersection xtmp; if (x.time < t[3].time) { t[3]=x; if (t[3].time < t[2].time) { xtmp = t[2]; t[2] = t[3]; t[3] = xtmp; } if (t[2].time < t[1].time) { xtmp = t[1]; t[1] = t[2]; t[2] = xtmp; } } } #endif } } /* if (jCHAR_BUF_LENGTH) { fprintf(stderr, "Warning: number of intersection exceeded (%d) (interoff-lib/off_clip_3D_mod)\n", CHAR_BUF_LENGTH); return (t_size); } //both planes intersect the polygon, let's find the intersection point //our polygon : int k; for (k=0; k= 1) { double time = 1.0e36; if (x1 < time && x1 > 0.0) { time = x1; } if (nsol == 2 && x2 < time && x2 > 0.0) { time = x2; } if (time != 1.0e36) { intersection inters; double t2 = time * time * 0.5; double tx = pos.x + time * vel.x; if (acc.x != 0.0) { tx = tx + t2 * acc.x; } double ty = pos.y + time * vel.y; if (acc.y != 0.0) { ty = ty + t2 * acc.y; } double tz = pos.z + time * vel.z; if (acc.z != 0.0) { tz = tz + t2 * acc.z; } inters.v = coords_set(tx, ty, tz); Coords tvel = coords_set(vel.x + time * acc.x, vel.y + time * acc.y, vel.z + time * acc.z); inters.time = time; inters.normal = pol.normal; inters.index = indPoly; int res=off_pnpoly(pol,inters.v); if (res != 0) { inters.edge=(res==-1); MCNUM ndir = scalar_prod(pol.normal.x,pol.normal.y,pol.normal.z,tvel.x,tvel.y,tvel.z); if (ndir<0) { inters.in_out=1; //the negative dot product means we enter the surface } else { inters.in_out=-1; } #ifdef OFF_LEGACY t[t_size++]=inters; #else /* Check against our 4 existing times, starting from [-FLT_MAX, FLT_MAX, FLT_MAX, FLT_MAX] */ /* Case 1, negative time? */ if (t_size < 4) t_size++; if (inters.time < 0) { if (inters.time > t[0].time) { t[0]=inters; } } else { /* Case 2, positive time */ intersection xtmp; if (inters.time < t[3].time) { t[3]=inters; if (t[3].time < t[2].time) { xtmp = t[2]; t[2] = t[3]; t[3] = xtmp; } if (t[2].time < t[1].time) { xtmp = t[1]; t[1] = t[2]; t[2] = xtmp; } } } #endif } } } i += pol.npol; indPoly++; } /* while itime - pb->time); } /* off_compare */ // off_cleanDouble ************************************************************* //given an array of intersections throw those which appear several times //returns 1 if there is a possibility of error #pragma acc routine int off_cleanDouble(intersection* t, int* t_size) { int i=1; intersection prev=t[0]; while (i<*t_size) { int j=i; //for each intersection with the same time while (j<*t_size && fabs(prev.time-t[j].time)maxx) maxx=vtxArray[i].x; if (vtxArray[i].ymaxy) maxy=vtxArray[i].y; if (vtxArray[i].zmaxz) maxz=vtxArray[i].z; i++; // inquire next vertex } // resizing and repositioning params double centerx=0, centery=0, centerz=0; if (!notcenter) { centerx=(minx+maxx)*0.5; centery=(miny+maxy)*0.5; centerz=(minz+maxz)*0.5; } double rangex=-minx+maxx, rangey=-miny+maxy, rangez=-minz+maxz; double ratiox=1,ratioy=1,ratioz=1; if (xwidth && rangex) { ratiox=xwidth/rangex; ratioy=ratiox; ratioz=ratiox; } if (yheight && rangey) { ratioy=yheight/rangey; if(!xwidth) ratiox=ratioy; ratioz=ratioy; } if (zdepth && rangez) { ratioz=zdepth/rangez; if(!xwidth) ratiox=ratioz; if(!yheight) ratioy=ratioz; } rangex *= ratiox; rangey *= ratioy; rangez *= ratioz; //center and resize the object for (i=0; i polySize*10) { fprintf(stderr, "Error: %li exceeded allocated polygon array[%li] in file %s (interoff/off_init)\n", faceSize, polySize*10, offfile); } faceArray[faceSize++] = nbVertex; // length of the polygon/face // then read the vertex ID's for (j=0; jvtxArray = vtxArray; data->normalArray= normalArray; data->DArray = DArray; data->faceArray = faceArray; data->vtxSize = vtxSize; data->polySize = polySize; data->faceSize = faceSize; data->filename = offfile; #ifdef OPENACC acc_attach((void *)&vtxArray); acc_attach((void *)&normalArray); acc_attach((void *)&faceArray); #endif return(polySize); } /* off_init */ #pragma acc routine int Min_int(int x, int y) { return (xintersects, pos, vel, acc, data->vtxArray, data->vtxSize, data->faceArray, data->faceSize, data->normalArray, data->DArray ); } else { /////////////////////////////////// // non-grav Coords A={x, y, z}; Coords B={x+vx, y+vy, z+vz}; t_size=off_clip_3D_mod(data->intersects, A, B, data->vtxArray, data->vtxSize, data->faceArray, data->faceSize, data->normalArray ); } #ifndef OPENACC qsort(data->intersects, t_size, sizeof(intersection), off_compare); #else #ifdef USE_OFF gpusort(data->intersects, t_size); #endif #endif off_cleanDouble(data->intersects, &t_size); off_cleanInOut(data->intersects, &t_size); /*find intersections "closest" to 0 (favouring positive ones)*/ if(t_size>0){ int i=0; if(t_size>1) { for (i=1; i < t_size-1; i++){ if (data->intersects[i-1].time > 0 && data->intersects[i].time > 0) break; } data->nextintersect=i-1; data->numintersect=t_size; if (t0) *t0 = data->intersects[i-1].time; if (n0) *n0 = data->intersects[i-1].normal; if (t3) *t3 = data->intersects[i].time; if (n3) *n3 = data->intersects[i].normal; } else { if (t0) *t0 = data->intersects[0].time; if (n0) *n0 = data->intersects[0].normal; } /* should also return t[0].index and t[i].index as polygon ID */ data->nextintersect=(data->intersects[data->nextintersect]).index; return t_size; } #else intersection intersect4[4]; intersect4[0].time=-FLT_MAX; intersect4[1].time=FLT_MAX; intersect4[2].time=FLT_MAX; intersect4[3].time=FLT_MAX; if(mcgravitation) { Coords pos={ x, y, z}; Coords vel={vx, vy, vz}; Coords acc={ax, ay, az}; t_size=off_clip_3D_mod_grav(intersect4, pos, vel, acc, data->vtxArray, data->vtxSize, data->faceArray, data->faceSize, data->normalArray, data->DArray); } else { /////////////////////////////////// // non-grav Coords A={x, y, z}; Coords B={x+vx, y+vy, z+vz}; t_size=off_clip_3D_mod(intersect4, A, B, data->vtxArray, data->vtxSize, data->faceArray, data->faceSize, data->normalArray ); } if(t_size>0){ int i=0; if (intersect4[0].time == -FLT_MAX) i=1; data->numintersect=t_size; if (t0) *t0 = intersect4[i].time; if (n0) *n0 = intersect4[i].normal; if (t3) *t3 = intersect4[i+1].time; if (n3) *n3 = intersect4[i+1].normal; if (intersect4[1].time == FLT_MAX) { if (t3) *t3 = 0.0; } /* should also return t[0].index and t[i].index as polygon ID */ data->nextintersect=(int)intersect4[i].index; return t_size; } #endif return 0; } /* off_intersect */ /******************************************************************************* * int off_intersect(double* t0, double* t3, Coords *n0, Coords *n3, double x, double y, double z, double vx, double vy, double vz, off_struct data ) * ACTION: computes intersection of neutron trajectory with an object. * INPUT: x,y,z and vx,vy,vz are the position and velocity of the neutron * data points to the OFF data structure * RETURN: the number of polyhedral which trajectory intersects * t0 and t3 are the smallest incoming and outgoing intersection times * n0 and n3 are the corresponding normal vectors to the surface *******************************************************************************/ int off_intersect(double* t0, double* t3, Coords *n0, Coords *n3, double x, double y, double z, double vx, double vy, double vz, double ax, double ay, double az, off_struct data ) { return off_intersect_all(t0, t3, n0, n3, x, y, z, vx, vy, vz, ax, ay, az, &data ); } /* off_intersect */ /***************************************************************************** * int off_x_intersect(double* l0, double* l3, Coords *n0, Coords *n3, double x, double y, double z, double kx, double ky, double kz, off_struct data ) * ACTION: computes intersection of an xray trajectory with an object. * INPUT: x,y,z and kx,ky,kz, are spatial coordinates and wavevector of the x-ray * respectively. data points to the OFF data structure. * RETURN: the number of polyhedral the trajectory intersects * l0 and l3 are the smallest incoming and outgoing intersection lengths * n0 and n3 are the corresponding normal vectors to the surface *******************************************************************************/ int off_x_intersect(double *l0,double *l3, Coords *n0, Coords *n3, double x, double y, double z, double kx, double ky, double kz, off_struct data ) { /*This function simply reformats and calls off_intersect (as for neutrons) *by normalizing the wavevector - this will yield the intersection lengths *in m*/ double jx,jy,jz,invk; int n; invk=1/sqrt(scalar_prod(kx,ky,kz,kx,ky,kz)); jx=kx*invk;jy=ky*invk;jz=kz*invk; n=off_intersect(l0,l3,n0,n3,x,y,z,jx,jy,jz,0.0,0.0,0.0,data); return n; } /******************************************************************************* * void off_display(off_struct data) * ACTION: display up to N_VERTEX_DISPLAYED polygons from the object *******************************************************************************/ void off_display(off_struct data) { if(mcdotrace==2){ // Estimate size of the JSON string const int VERTEX_OVERHEAD = 30; const int FACE_OVERHEAD_BASE = 20; const int FACE_INDEX_OVERHEAD = 15; int estimated_size = 256; // Base size estimated_size += data.vtxSize * VERTEX_OVERHEAD; for (int i = 0; i < data.faceSize;) { int num_indices = data.faceArray[i]; estimated_size += FACE_OVERHEAD_BASE + num_indices * FACE_INDEX_OVERHEAD; i += num_indices + 1; } char *json_string = malloc(estimated_size); if (json_string == NULL) { fprintf(stderr, "Memory allocation failed.\n"); return; } char *ptr = json_string; ptr += sprintf(ptr, "{ \"vertices\": ["); for (int i = 0; i < data.vtxSize; i++) { ptr += sprintf(ptr, "[%g, %g, %g]", data.vtxArray[i].x, data.vtxArray[i].y, data.vtxArray[i].z); if (i < data.vtxSize - 1) { ptr += sprintf(ptr, ", "); } } ptr += sprintf(ptr, "], \"faces\": ["); for (int i = 0; i < data.faceSize;) { int num = data.faceArray[i]; ptr += sprintf(ptr, "{ \"face\": ["); for (int j = 1; j <= num; j++) { ptr += sprintf(ptr, "%lu", data.faceArray[i + j]); if (j < num) { ptr += sprintf(ptr, ", "); } } ptr += sprintf(ptr, "]}"); i += num + 1; if(i 1 || drawthis) { mcdis_line(x1,y1,z1,x2,y2,z2); } x1 = x2; y1 = y2; z1 = z2; } if (ratio > 1 || drawthis) { mcdis_line(x1,y1,z1,x0,y0,z0); } if (data.mantidflag) { printf("MANTID_PIXEL: %s\n", pixelinfo); pixel++; } i += nbVertex; } } } /* off_display */ /* end of interoff-lib.c */ #endif // INTEROFF_LIB_C /* For the density of states S(w) */ struct Sqw_W_struct { double omega; /* omega value for the data block */ double cumul_proba; /* cumulated intensity (between 0 and 1) */ }; /* For the S(q|w) probabilities */ struct Sqw_Q_struct { double Q; /* omega value for the data block */ double cumul_proba; /* normalized cumulated probability */ }; struct Sqw_Data_struct /* contains normalized Sqw data for probabilities, coh */ { struct Sqw_W_struct* SW; /* P(w) ~ density of states */ struct Sqw_Q_struct** SQW; /* P(Q|w)= probability of each Q with w */ long* SW_lookup; long** QW_lookup; t_Table Sqw; /* S(q,w) rebin from file in range -w_max:w_max and 0:q_max, with exp(-hw/kT) weight */ t_Table iqSq; /* sigma(Ei) = sigma/2/Ki^2 * \int q S(q,w) dq dw up to 2*Ki_max */ long q_bins; long w_bins; /* length of q and w vectors/axes from file */ double q_max, q_step; /* min=0 */ double w_max, w_step; /* min=-w_max */ long lookup_length; char filename[80]; double intensity; double Ei_max; /* max photon incoming energy for Sigma=iqSq table */ long iqSq_length; char type; double q_min_file; }; struct Sqw_sample_struct { /* global parameters gathered as a structure */ char compname[256]; struct Sqw_Data_struct Data_coh; double s_coh; /* material constants */ double my_s; double my_a; double mat_rho; double mat_weight; double mat_density; double Temperature; /* temperature from the data file */ int shape; /* 0:cylinder, 1:box, 2:sphere 3:any shape*/ double sqw_threshold; /* options to tune S(q,w) */ double sqw_classical; double sqw_norm; double sqw_K2E; double barns; /* for powders */ double Dd, DWfactor; double T2E; /* constants */ char Q_correction[256]; int maxloop; /* flags to monitor caught warnings */ int minevents; long photon_removed; long photon_enter; long photon_pmult; long photon_exit; char verbose_output; int powder_columns_order[9]; /* column signification in powder files*/ long lookup_length; double dq, dw; /* q/w transfer */ char type; /* interaction type: c(coherent), t(transmitted) */ /* store information from the last event */ double ki_x, ki_y, ki_z, kf_x, kf_y, kf_z; double ti, tf; double vi, vf; double ki, kf; double theta; double mean_scatt; /* stat to show at the end */ double psum_scatt; double single_coh; double multi; double rw, rq; t_Table mat_table; /* holds material absorption data */ int mat_mu_c_o; /* column for absorption in material file */ }; // Sqw_sample_struct #include #include /* sets a Data S(q,w) to 'NULL' */ void Sqw_Data_init (struct Sqw_Data_struct* Sqw_Data) { Sqw_Data->q_bins = 0; Sqw_Data->w_bins = 0; Sqw_Data->q_max = 0; Sqw_Data->q_step = 1; Sqw_Data->w_max = 0; Sqw_Data->w_step = 1; Sqw_Data->Ei_max = 0; Sqw_Data->lookup_length = 100; /* length of lookup tables */ Sqw_Data->intensity = 0; strcpy (Sqw_Data->filename, ""); Sqw_Data->SW = NULL; Sqw_Data->SQW = NULL; Sqw_Data->SW_lookup = NULL; Sqw_Data->QW_lookup = NULL; Sqw_Data->iqSq_length = 100; Sqw_Data->type = ' '; Sqw_Data->q_min_file = 0; } off_struct offdata; /* gaussian distribution to appply around Bragg peaks in a powder */ double Sqw_powder_gauss (double x, double mean, double rms) { return (exp (-(x - mean) * (x - mean) / (2 * rms * rms)) / (sqrt (2 * PI) * rms)); } /* Sqw_quantum_correction * * Return the 'quantum correction factor Q so that: * * S(q, w) = Q(w) S*(q,w) * S(q,-w) = exp(-hw/kT) S(q,w) * S(q, w) = exp( hw/kT) S(q,-w) * * with S*=classical limit and Q(w) defined below. For omega > 0, S(q,w) > S(q,-w) * * input: * w: energy [meV] * T: temperature [K] * type: 'Schofield' or 'Boltzmann' Q = exp(hw/kT/2) * 'harmonic' or 'Bader' Q = hw/kT./(1-exp(-hw/kT)) * 'standard' or 'Frommhold' Q = 2./(1+exp(-hw/kT)) [recommended] * * References: * B. Hehr, http://www.lib.ncsu.edu/resolver/1840.16/7422 PhD manuscript (2010). * S. A. Egorov, K. F. Everitt and J. L. Skinner. J. Phys. Chem., 103, 9494 (1999). * P. Schofield. Phys. Rev. Lett., 4, 239 (1960). * J. S. Bader and B. J. Berne. J. Chem. Phys., 100, 8359 (1994). * T. D. Hone and G. A. Voth. J. Chem. Phys., 121, 6412 (2004). * L. Frommhold. Collision-induced absorption in gases, 1 st ed., Cambridge * Monographs on Atomic, Molecular, and Chemical Physics, Vol. 2, * Cambridge Univ. Press: London (1993). */ double Sqw_quantum_correction (double hw, double T, char* type) { double Q = 1; double kT = T / 11.605; /* [K] -> [meV = 1000*KB/e] */ if (!hw || !T) return 1; if (type == NULL || !strcmp (type, "standard") || !strcmp (type, "Frommhold") || !strcmp (type, "default")) Q = 2 / (1 + exp (-hw / kT)); if (!strcmp (type, "Schofield") || !strcmp (type, "Boltzmann")) Q = exp (hw / kT / 2); if (!strcmp (type, "harmonic") || !strcmp (type, "Bader")) Q = hw / kT / (1 - exp (-hw / kT)); return Q; } /***************************************************************************** * Sqw_read_PowderN: Read PowderN data files * Returns t_Table array or NULL in case of error * Used in : Sqw_readfile (1) *****************************************************************************/ t_Table* Sqw_read_PowderN (struct Sqw_sample_struct* Sqw, t_Table sqwTable) { struct line_data { double F2; /* Value of structure factor */ double q; /* Q vector */ int j; /* Multiplicity */ double DWfactor; /* Debye-Waller factor */ double w; /* Intrinsic line width */ }; struct line_data* list = NULL; double q_count = 0, j_count = 0, F2_count = 0; int mult_count = 0; double q_step = FLT_MAX; long size = 0; int i, index; double q_min = 0, q_max = 0; char flag = 0; int list_count = 0; double q_step_cur; char flag_qSq = 0; double sum_F2 = 0; t_Table* retTable; flag_qSq = (Sqw->powder_columns_order[8] > 0 && Sqw->powder_columns_order[6] > 0); MPI_MASTER (if (Sqw->powder_columns_order[0] == 4 && Sqw->barns != 0) printf ("Isotropic_Sqw: %s: Powder file probably of type Crystallographica/Fullprof (lau)\n" "WARNING: but F2 unit is set to powder_barns=1 (barns). Intensity might be 100 times too high.\n", Sqw->compname); if (Sqw->powder_columns_order[0] == 17 && Sqw->barns == 0) printf ("Isotropic_Sqw: %s: Powder file probably of type Lazy Pulver (laz)\n" "WARNING: but F2 unit is set to powder_barns=0 (fm^2). Intensity might be 100 times too low.\n", Sqw->compname);); size = sqwTable.rows; MPI_MASTER (if (Sqw->verbose_output > 0) { printf ("Isotropic_Sqw: Converting %ld %s from %s into S(q,w) data\n", size, flag_qSq ? "S(q)" : "powder lines", sqwTable.filename); }); /* allocate line_data array */ list = (struct line_data*)malloc (size * sizeof (struct line_data)); for (i = 0; i < size; i++) { double j = 0, d = 0, w = 0, DWfactor = 0, F2 = 0, Sq = -1, q = 0; int index; if (Sqw->Dd >= 0) w = Sqw->Dd; if (Sqw->DWfactor > 0) DWfactor = Sqw->DWfactor; /* get data from table using columns {j d F2 DW Dd inv2d q} + { Sq }*/ /* column indexes start at 1, thus need to substract 1 */ if (Sqw->powder_columns_order[0] > 0) j = Table_Index (sqwTable, i, Sqw->powder_columns_order[0] - 1); if (Sqw->powder_columns_order[1] > 0) d = Table_Index (sqwTable, i, Sqw->powder_columns_order[1] - 1); if (Sqw->powder_columns_order[2] > 0) F2 = Table_Index (sqwTable, i, Sqw->powder_columns_order[2] - 1); if (Sqw->powder_columns_order[3] > 0) DWfactor = Table_Index (sqwTable, i, Sqw->powder_columns_order[3] - 1); if (Sqw->powder_columns_order[4] > 0) w = Table_Index (sqwTable, i, Sqw->powder_columns_order[4] - 1); if (Sqw->powder_columns_order[5] > 0 && !(Sqw->powder_columns_order[1] > 0)) { d = Table_Index (sqwTable, i, Sqw->powder_columns_order[5] - 1); if (d) d = 1 / d / 2; } if (Sqw->powder_columns_order[6] > 0) q = Table_Index (sqwTable, i, Sqw->powder_columns_order[6] - 1); if (Sqw->powder_columns_order[7] > 0 && !F2) { F2 = Table_Index (sqwTable, i, Sqw->powder_columns_order[7] - 1); F2 *= F2; } if (Sqw->powder_columns_order[8] > 0) Sq = Table_Index (sqwTable, i, Sqw->powder_columns_order[8] - 1); if (q > 0 && Sq >= 0) F2 = Sq; if (d > 0 && q <= 0) q = 2 * PI / d; /* assign and check values */ j = (j > 0 ? j : 0); if (flag_qSq) j = 1; DWfactor = (DWfactor > 0 ? DWfactor : 1); w = (w > 0 ? w : 0); F2 = (F2 >= 0 ? F2 : 0); d = (q > 0 ? 2 * PI / d : 0); if (j == 0 || d == 0 || q == 0) { MPI_MASTER (printf ("Isotropic_Sqw: %s: Warning: line %i has invalid definition\n" " (mult=0 or q=0 or d=0)\n", Sqw->compname, i);); continue; } list[list_count].j = j; list[list_count].q = q; list[list_count].DWfactor = DWfactor; list[list_count].w = w; list[list_count].F2 = F2; /* or S(q) if flag_qSq */ sum_F2 += F2; if (q_max < d) q_max = q; if (q_min > d) q_min = q; if (list_count > 1) { q_step_cur = fabs (list[list_count].q - list[list_count - 1].q); if (q_step_cur > 1e-5 && (!q_step || q_step_cur < q_step)) q_step = q_step_cur; } /* adjust multiplicity if j-column + multiple d-spacing lines */ /* if d = previous d, increase line duplication index */ if (!q_count) q_count = q; if (!j_count) j_count = j; if (!F2_count) F2_count = F2; if (fabs (q_count - q) < 0.0001 * fabs (q) && fabs (F2_count - F2) < 0.0001 * fabs (F2) && j_count == j) { mult_count++; flag = 0; } else flag = 1; if (i == size - 1) flag = 1; /* else if d != previous d : just passed equivalent lines */ if (flag) { if (i == size - 1) list_count++; /* if duplication index == previous multiplicity */ /* set back multiplicity of previous lines to 1 */ if (Sqw->verbose_output > 2 && (mult_count == list[list_count - 1].j || (mult_count == list[list_count].j && i == size - 1))) { MPI_MASTER (printf ("Isotropic_Sqw: %s: Setting multiplicity to 1 for lines [%i:%i]\n" " (d-spacing %g is duplicated %i times)\n", Sqw->compname, list_count - mult_count, list_count - 1, list[list_count - 1].q, mult_count);); for (index = list_count - mult_count; index < list_count; list[index++].j = 1) ; mult_count = 1; q_count = q; j_count = j; F2_count = F2; } if (i == size - 1) list_count--; flag = 0; } list_count++; } /* end for */ if (!sum_F2) { MPI_MASTER ( exit (fprintf (stderr, "Isotropic_Sqw: ERROR: all %i structure factors in file '%s' are null. Check the reflection list.\n", i, sqwTable.filename));); } /* now builds new Table_Array to continue with Sqw_readfile */ if (q_max == q_min || !q_step) return (NULL); if (!flag_qSq) size = 3 * q_max / q_step; /* set a default of 3 q values per line */ else size = list_count; /* update the value of q_step */ q_step = q_max / size; MPI_MASTER (if (Sqw->verbose_output > 0) printf ("Isotropic_Sqw: q range [%g:%g], creating %li elements vector\n", q_min, q_max, size);); retTable = (t_Table*)calloc (4, sizeof (t_Table)); if (!retTable) printf ("Isotropic_Sqw: ERROR: Cannot allocate PowderN->Sqw table.\n"); else { char* header; if (!Table_Init (&retTable[0], size, 1)) { printf ("Isotropic_Sqw: ERROR Cannot allocate q-axis [%li] from Powder lines.\n", size); return (NULL); } if (!Table_Init (&retTable[1], 1, 1)) { printf ("Isotropic_Sqw: ERROR Cannot allocate w-axis from Powder lines.\n"); return (NULL); } if (!Table_Init (&retTable[2], size, 1)) { printf ("Isotropic_Sqw: ERROR Cannot allocate Sqw [%li] from Powder lines.\n", size); return (NULL); } Table_Init (&retTable[3], 0, 0); header = malloc (64); if (header) { retTable[0].header = header; strcpy (retTable[0].header, "q"); } header = malloc (64); if (header) { retTable[1].header = header; strcpy (retTable[1].header, "w"); } header = malloc (64); if (header) { retTable[2].header = header; strcpy (retTable[2].header, "Sqw"); } for (i = 0; i < 4; i++) { retTable[i].array_length = 3; retTable[i].block_number = i + 1; } if (!flag_qSq) for (i = 0; i < size; i++) retTable[0].data[i] = i * q_max / size; for (i = 0; i < list_count; i++) { /* loop on each Bragg peak */ double peak_qmin, peak_qmax, factor, q; if (list[i].w > 0 && !flag_qSq) { peak_qmin = list[i].q * (1 - list[i].w * 3); peak_qmax = list[i].q * (1 + list[i].w * 3); } else { /* Dirac peak, no width */ peak_qmin = peak_qmax = list[i].q; } /* S(q) intensity is here */ factor = list[i].j * (list[i].DWfactor ? list[i].DWfactor : 1) * Sqw->mat_rho * PI / 2 / (Sqw->s_coh) * list[i].F2 / list[i].q / list[i].q; if (Sqw->barns) factor *= 100; for (q = peak_qmin; q <= peak_qmax; q += q_step) { index = (long)floor (size * q / q_max); if (index < 0) index = 0; else if (index >= size) index = size - 1; if (flag_qSq) { retTable[2].data[index] += list[i].F2; retTable[0].data[index] = list[i].q; } else { if (list[i].w <= 0 || list[i].w * q < q_step) /* step function */ retTable[2].data[index] += factor / q_step; else /* gaussian */ retTable[2].data[index] += factor * Sqw_powder_gauss (q, list[i].q, list[i].w * list[i].q); } } } /* end for i */ Table_Stat (&retTable[0]); Table_Stat (&retTable[1]); Table_Stat (&retTable[2]); Sqw->sqw_norm = 0; /* F2 are normalized already */ } return (retTable); } /* Sqw_read_PowderN */ /***************************************************************************** * Sqw_search_SW: For a given random number 'randnum', search for the bin * containing the corresponding Sqw->SW * Choose an energy in the projected S(w) distribution * Used in : TRACE (1) *****************************************************************************/ #pragma acc routine seq int Sqw_search_SW (struct Sqw_Data_struct Sqw, double randnum) { int index_w = 0; if (randnum < 0) randnum = 0; if (randnum > 1) randnum = 1; if (Sqw.w_bins == 1) return (0); /* benefit from fast lookup table if exists */ if (Sqw.SW_lookup) { index_w = Sqw.SW_lookup[(long)floor (randnum * Sqw.lookup_length)] - 1; if (index_w < 0) index_w = 0; } while (index_w < Sqw.w_bins && (&(Sqw.SW[index_w]) != NULL) && (randnum > Sqw.SW[index_w].cumul_proba)) index_w++; if (index_w >= Sqw.w_bins) index_w = Sqw.w_bins - 1; if (&(Sqw.SW[index_w]) == NULL) { printf ("Isotropic_Sqw: Warning: No corresponding value in the SW. randnum too big.\n"); printf (" index_w=%i ; randnum=%f ; Sqw.SW[index_w-1].cumul_proba=%f (Sqw_search_SW)\n", index_w, randnum, Sqw.SW[index_w - 1].cumul_proba); return index_w - 1; } else return (index_w); } /***************************************************************************** * Sqw_search_Q_proba_per_w: For a given random number randnum, search for * the bin containing the corresponding Sqw.SW in the Q probablility grid * Choose a momentum in the S(q|w) distribution * index is given by Sqw_search_SW * Used in : TRACE (1) *****************************************************************************/ #pragma acc routine seq int Sqw_search_Q_proba_per_w (struct Sqw_Data_struct Sqw, double randnum, int index_w) { int index_q = 0; if (randnum < 0) randnum = 0; if (randnum > 1) randnum = 1; /* benefit from fast lookup table if exists */ if (Sqw.QW_lookup && Sqw.QW_lookup[index_w]) { index_q = Sqw.QW_lookup[index_w][(long)floor (randnum * Sqw.lookup_length)] - 1; if (index_q < 0) index_q = 0; } while (index_q < Sqw.q_bins && (&(Sqw.SQW[index_w][index_q]) != NULL) && (randnum > Sqw.SQW[index_w][index_q].cumul_proba)) { index_q++; } if (index_q >= Sqw.q_bins) index_q = Sqw.q_bins - 1; if (&(Sqw.SQW[index_w][index_q]) == NULL) return -1; else return (index_q); } /***************************************************************************** * compute the effective total cross section \int q S(q,w) dw dq * for incoming photon energy 0 < Ei < 2*w_max, and * integration range w=-w_max:Ei and q=Q0:Q1 with * * The data to use is Sqw_Data->Sqw, and the limits are Sqw_Data->w_max Sqw_Data->q_max * Returns the integral value * Used in: Sqw_readfile (1) *****************************************************************************/ #pragma acc routine seq double Sqw_integrate_iqSq (struct Sqw_Data_struct* Sqw_Data, double Ei) { long index_w; double iqSq = 0; /* w=Ei-Ef q=ki-kf w>0 photon looses energy, Stokes, Ef = Ei-w > 0, Kf =|Ki-q| > 0 */ for (index_w = 0; index_w < Sqw_Data->w_bins; index_w++) { long index_q; double w = -Sqw_Data->w_max + index_w * Sqw_Data->w_step; /* in the Sqw table */ if (w <= Ei) { /* integration range w=-w_max:Ei, Ef = Ei-w > 0 */ for (index_q = 0; index_q < Sqw_Data->q_bins; index_q++) { double q = (double)index_q * Sqw_Data->q_step; /* add 'pixel' = q S(q,w) */ iqSq += q * Table_Index (Sqw_Data->Sqw, index_q, index_w); } } } /* multiply by 'pixel' size = dq dw */ return (iqSq * Sqw_Data->q_step * Sqw_Data->w_step); } /* Sqw_integrate_iqSq */ /***************************************************************************** * Sqw_diagnosis: Computes Sqw_classical, moments and physical quantities * make consistency checks, and output some data files * Return: output files and information displayed * Used in: Sqw_init (2) only by MASTER node with MPI *****************************************************************************/ void Sqw_diagnosis (struct Sqw_sample_struct* Sqw, struct Sqw_Data_struct* Sqw_Data) { t_Table Sqw_cl; /* the Sqw symmetric/classical version (T-> Inf) */ t_Table Gqw; /* the generalized density of states as of Carpenter and Price, J Non Cryst Sol 92 (1987) 153 */ t_Table Sqw_moments[7]; /* M0=S(q) M1=E_r M3 w_c w_l M0_cl=S_cl(q) G(w) */ t_Table w_c, w_l; long index_q, index_w; char c[CHAR_BUF_LENGTH]; /* temporary variable */ long q_min_index = 0; char do_coh = 1; double q_min = 0; double u2 = 0, S0 = 1; long u2_count = 0; if (!Sqw_Data || !Sqw_Data->intensity) return; /* nothing to do with empty S(q,w) */ if (Sqw_Data->type == 'c') do_coh = 1; q_min = Sqw_Data->q_min_file; if (q_min <= 0) q_min = Sqw_Data->q_step; if (Sqw->Temperature > 0) { if (!Table_Init (&Sqw_cl, Sqw_Data->q_bins, Sqw_Data->w_bins)) { printf ("Isotropic_Sqw: %s: Cannot allocate S_cl(q,w) Table (%lix%i).\n" "WARNING Skipping S(q,w) diagnosis.\n", Sqw->compname, Sqw_Data->q_bins, 1); return; } sprintf (Sqw_cl.filename, "S(q,w)_cl from %s (dynamic structure factor, classical)", Sqw_Data->filename); Sqw_cl.block_number = 1; Sqw_cl.min_x = 0; Sqw_cl.max_x = Sqw_Data->q_max; Sqw_cl.step_x = Sqw_Data->q_step; } /* initialize moments and 1D stuff */ for (index_q = 0; index_q < 6; index_q++) { if (!Table_Init (&Sqw_moments[index_q], Sqw_Data->q_bins, 1)) { printf ("Isotropic_Sqw: %s: Cannot allocate S(q,w) moment %ld Table (%lix%i).\n" "WARNING Skipping S(q,w) diagnosis.\n", Sqw->compname, index_q, Sqw_Data->q_bins, 1); Table_Free (&Sqw_cl); return; } Sqw_moments[index_q].block_number = 1; Sqw_moments[index_q].min_x = 0; Sqw_moments[index_q].max_x = Sqw_Data->q_max; Sqw_moments[index_q].step_x = Sqw_Data->q_step; } index_q = 6; Table_Init (&Sqw_moments[index_q], Sqw_Data->w_bins, 1); Sqw_moments[index_q].block_number = 1; Sqw_moments[index_q].min_x = -Sqw_Data->w_max; Sqw_moments[index_q].max_x = Sqw_Data->w_max; Sqw_moments[index_q].step_x = Sqw_Data->w_step; /* set Table titles */ sprintf (Sqw_moments[0].filename, "S(q)=M0(q) from %s [int S(q,w) dw]", Sqw_Data->filename); sprintf (Sqw_moments[1].filename, "M1(q) 1-st moment from %s [int w S(q,w) dw] = HBAR^2*q^2/2/m (f-sum rule, recoil, Lovesey T1 Eq 3.63 p72, Egelstaff p196)", Sqw_Data->filename); sprintf (Sqw_moments[2].filename, "M3(q) 3-rd moment from %s [int w^3 S(q,w) dw] = M1(q)*w_l^2(q)", Sqw_Data->filename); sprintf (Sqw_moments[3].filename, "w_c(q) = sqrt(M1(q)/M0(q)*2kT) collective excitation from %s (Lovesey T1 Eq 5.38 p180, p211 Eq 5.204). Gaussian half-width of the S(q,w) classical", Sqw_Data->filename); sprintf (Sqw_moments[4].filename, "w_l(q) = sqrt(M3(q)/M1(q)) harmonic frequency from %s (Lovesey T1 5.39 p 180)", Sqw_Data->filename); sprintf (Sqw_moments[5].filename, "S_cl(q)=M0_cl(q) from %s [int S_cl(q,w) dw]", Sqw_Data->filename); sprintf (Sqw_moments[6].filename, "G(w) generalized effective density of states from %s (Carpenter J Non Cryst Sol 92 (1987) 153)", Sqw_Data->filename); for (index_q = 0; index_q < Sqw_Data->q_bins; index_q++) { double q = index_q * Sqw_Data->q_step; /* q value in Sqw_full ; q_min = 0 */ double sq = 0; /* S(q) = w0 = 0-th moment */ double w1 = 0; /* first moment \int w Sqw dw */ double w3 = 0; /* third moment \int w^3 Sqw dw */ double sq_cl = 0; /* S(q) = M0 = 0-th moment classical */ double w_c = 0; double w_l = 0; for (index_w = 0; index_w < Sqw_Data->w_bins; index_w++) { double w = -Sqw_Data->w_max + index_w * Sqw_Data->w_step; /* w value in Sqw_full */ double sqw_cl = 0; double sqw_full = 0; sqw_full = Table_Index (Sqw_Data->Sqw, index_q, index_w); /* Sqw moments */ if (w && Sqw_Data->w_bins) { double tmp; tmp = sqw_full * Sqw_Data->w_step; tmp *= w; w1 += tmp; tmp *= w * w; w3 += tmp; } /* compute classical Sqw and S(q)_cl */ if (Sqw->Temperature > 0) { double n; sqw_cl = sqw_full * Sqw_quantum_correction (-w, Sqw->Temperature, Sqw->Q_correction); if (!Table_SetElement (&Sqw_cl, index_q, index_w, sqw_cl)) printf ("Isotropic_Sqw: %s: " "Error when setting Sqw_cl[%li q=%g,%li w=%g]=%g from file %s\n", Sqw->compname, index_q, q, index_w, w, sqw_cl, Sqw_Data->filename); sq_cl += sqw_cl; } sq += sqw_full; } /* for index_w */ sq *= Sqw_Data->w_step; /* S(q) = \int S(q,w) dw = structure factor */ sq_cl *= Sqw_Data->w_step; /* find minimal reliable q value (not interpolated) */ if (q >= q_min && !q_min_index && sq) { q_min_index = index_q; q_min = q; if (0.9 < sq) S0 = sq; /* minimum reliable S(q) */ else S0 = 1; } /* compute = <3 * ln(S(q)) / q^2> */ if (q_min_index && q && S0 && sq) { u2 += 3 * log (sq / S0) / q / q; u2_count++; } /* store moment values (q) as M0=S(q) M1=E_r M3 w_c w_l M0_cl=S_cl(q) */ Table_SetElement (&Sqw_moments[0], index_q, 0, sq); Table_SetElement (&Sqw_moments[1], index_q, 0, w1); Table_SetElement (&Sqw_moments[2], index_q, 0, w3); if (w1 > 0 && sq && Sqw->Temperature > 0) { double w_c = sqrt (w1 / sq * 2 * Sqw->Temperature * Sqw->T2E); /* HBAR^2 q^2 kT /m/ S(q) */ Table_SetElement (&Sqw_moments[3], index_q, 0, w_c); /* collective dispersion */ } if (w1 && w3 * w1 > 0) { double w_l = sqrt (w3 / w1); Table_SetElement (&Sqw_moments[4], index_q, 0, w_l); /* harmonic dispersion */ } if (Sqw->Temperature > 0) Table_SetElement (&Sqw_moments[5], index_q, 0, sq_cl); } /* for index_q */ /* display some usefull information, only once in MPI mode (MASTER) */ if (Sqw->Temperature > 0) { double Da = 1.660538921e-27; /* [kg] unified atomic mass unit = Dalton = 1 g/mol */ #ifndef KB double KB = 1.3806503e-23; /* [J/K] */ /* HBAR = 1.05457168e-34 */ #endif /* CELE = 1.602176487e-19; [C] Elementary charge CODATA 2006 'e' */ double meV2Hz = 1.602176487e-19 / HBAR / 1000 / 2 / PI; /* 1 meV = 241.80e9 GHz */ double gqw_sum = 0; /* classical Sqw */ sprintf (c, "%s_%s_cl.sqw", Sqw->compname, "coh"); Table_Write (Sqw_cl, c, "Momentum [Angs-1]", "'S(q,w)*exp(hw/2kT) classical limit' Energy [meV]", 0, Sqw_Data->q_max, -Sqw_Data->w_max, Sqw_Data->w_max); Table_Free (&Sqw_cl); if (u2_count) u2 /= u2_count; MPI_MASTER (if (do_coh) printf ("Isotropic_Sqw: %s: " "Physical constants from the S(q,w) %s for T=%g [K]. Values are estimates.\n", Sqw->compname, Sqw_Data->filename, Sqw->Temperature); if (do_coh) { if (Sqw->mat_weight) { double LAMBDA = HBAR * 2 * PI / sqrt (2 * PI * Sqw->mat_weight * Da * KB * Sqw->Temperature) * 1e10; /* in [Angs] */ double z = Sqw->mat_rho * LAMBDA * LAMBDA * LAMBDA; /* fugacity , rho=N/V in [Angs-3]*/ double mu = KB * Sqw->Temperature * log (z); /* perfect gas chemical potential */ printf ("# De Broglie wavelength LAMBDA=%g [Angs]\n", LAMBDA); printf ("# Fugacity z=%g (from Egelstaff p32 Eq 2.31)\n", z); printf ("# Chemical potential mu=%g [eV] (eq. perfect gas)\n", mu / CELE); } /* compute isothermal sound velocity and compressibility */ /* get the S(q_min) value and the corresponding w_c */ if (q_min_index > 0 && q_min && q_min < 0.6) { double w_c = Table_Index (Sqw_moments[3], q_min_index, 0); /* meV */ /* HBAR = [J*s] */ double c_T = 2 * PI * w_c * meV2Hz / q_min / 1e10; /* meV*Angs -> m/s */ double ChiT = S0 / (KB * Sqw->Temperature * Sqw->mat_rho * 1e30); printf ("# Isothermal compressibility Chi_T=%g [Pa-1] (Egelstaff p201 Eq 10.21) at q=%g [Angs-1]\n", ChiT, q_min); printf ("# Isothermal sound velocity c_T=%g [m/s] (Lovesey T1 p210 Eq 5.197) at q=%g [Angs-1]\n", c_T, q_min); /* Computation if C11 is rather tricky as it is obtained from w_l, which is usually quite noisy * This means that the obtained values are not reliable from C = rho c_l^2 (Egelstaff Eq 14.10b p284) * C44 = rho c_c^2 ~ C11/3 */ double w_l = Table_Index (Sqw_moments[4], q_min_index, 0); /* meV */ double c_l = 2 * PI * w_l * meV2Hz / q_min / 1e10; /* meV*Angs -> m/s */ double C11 = (Sqw->mat_weight * Da) * (Sqw->mat_rho * 1e30) * c_l * c_l; printf ("# Elastic modulus C11=%g [GPa] (Egelstaff Eq 14.10b p284) [rough estimate] at q=%g [Angs-1]\n", C11 / 1e9, q_min); } }); /* MPI_MASTER */ /* density of states (generalized) */ if (!Table_Init (&Gqw, Sqw_Data->q_bins, Sqw_Data->w_bins)) { printf ("Isotropic_Sqw: %s: Cannot allocate G(q,w) Table (%lix%i).\n" "WARNING Skipping S(q,w) diagnosis.\n", Sqw->compname, Sqw_Data->q_bins, 1); return; } sprintf (Gqw.filename, "G(q,w) from %s (generalized density of states, Carpenter J Non Cryst Sol 92 (1987) 153)", Sqw_Data->filename); Gqw.block_number = 1; Gqw.min_x = 0; Gqw.max_x = Sqw_Data->q_max; Gqw.step_x = Sqw_Data->q_step; for (index_w = 0; index_w < Sqw_Data->w_bins; index_w++) { double w = -Sqw_Data->w_max + index_w * Sqw_Data->w_step; /* w value in Sqw_full */ double gw = 0; for (index_q = 0; index_q < Sqw_Data->q_bins; index_q++) { double q = index_q * Sqw_Data->q_step; /* q value in Sqw_full ; q_min = 0 */ double sqw_full = Table_Index (Sqw_Data->Sqw, index_q, index_w); double n = 1 / (exp (w / (Sqw->Temperature * Sqw->T2E)) - 1); /* Bose factor */ double DW = q && u2 ? exp (2 * u2 * q * q / 6) : 1; /* Debye-Weller factor */ double gqw = q && n + 1 ? sqw_full * DW * 2 * (Sqw->mat_weight * Da) * w / (n + 1) / q / q : 0; if (!Table_SetElement (&Gqw, index_q, index_w, gqw)) printf ("Isotropic_Sqw: %s: " "Error when setting Gqw[%li q=%g,%li w=%g]=%g from file %s\n", Sqw->compname, index_q, q, index_w, w, gqw, Sqw_Data->filename); gw += gqw; gqw_sum += gqw; } Table_SetElement (&Sqw_moments[6], index_w, 0, gw); } /* normalize the density of states */ for (index_w = 0; index_w < Sqw_Data->w_bins; index_w++) { double gw = Table_Index (Sqw_moments[6], index_w, 0); Table_SetElement (&Sqw_moments[6], index_w, 0, gw / gqw_sum); for (index_q = 0; index_q < Sqw_Data->q_bins; index_q++) { double gqw = Table_Index (Gqw, index_q, index_w); Table_SetElement (&Gqw, index_q, index_w, gqw / gqw_sum); } } /* write Gqw and free memory */ if (Sqw_Data->w_bins > 1) { sprintf (c, "%s_%s.gqw", Sqw->compname, "coh"); Table_Write (Gqw, c, "Momentum [Angs-1]", "'Generalized density of states' Energy [meV]", 0, Sqw_Data->q_max, -Sqw_Data->w_max, Sqw_Data->w_max); Table_Free (&Gqw); } } /* if T>0 */ /* write all tables to disk M0=S(q) M1=E_r M3 w_c w_l M0_cl=S_cl(q) */ if (Sqw_Data->w_bins > 1) { sprintf (c, "%s_%s.m1", Sqw->compname, "coh"); Table_Write (Sqw_moments[1], c, "Momentum [Angs-1]", "int w S(q,w) dw (recoil) q^2/2m [meV]", 0, Sqw_Data->q_max, 0, 0); sprintf (c, "%s_%s.w_l", Sqw->compname, "coh"); Table_Write (Sqw_moments[4], c, "Momentum [Angs-1]", "w_l(q) harmonic frequency [meV]", 0, Sqw_Data->q_max, 0, 0); sprintf (c, "%s_%s.sqw", Sqw->compname, "coh"); Table_Write (Sqw_Data->Sqw, c, "Momentum [Angs-1]", "'S(q,w) dynamical structure factor [meV-1]' Energy [meV]", 0, Sqw_Data->q_max, -Sqw_Data->w_max, Sqw_Data->w_max); if (Sqw->Temperature > 0) { sprintf (c, "%s_%s.w_c", Sqw->compname, "coh"); Table_Write (Sqw_moments[3], c, "Momentum [Angs-1]", "w_c(q) collective excitation [meV]", 0, Sqw_Data->q_max, 0, 0); sprintf (c, "%s_%s_cl.sq", Sqw->compname, "coh"); Table_Write (Sqw_moments[5], c, "Momentum [Angs-1]", "int S_cl(q,w) dw", 0, Sqw_Data->q_max, 0, 0); sprintf (c, "%s_%s.gw", Sqw->compname, "coh"); Table_Write (Sqw_moments[6], c, "Energy [meV]", "'Generalized effective density of states' Energy [meV]", -Sqw_Data->w_max, Sqw_Data->w_max, 0, 0); } } sprintf (c, "%s_%s.sq", Sqw->compname, "coh"); Table_Write (Sqw_moments[0], c, "Momentum [Angs-1]", "S(q) = int S(q,w) dw", 0, Sqw_Data->q_max, 0, 0); sprintf (c, "%s_%s.sigma", Sqw->compname, "coh"); Table_Write (Sqw_Data->iqSq, c, "Energy [meV]", "sigma kf/ki int q S(q,w) dw scattering cross section [barns]", 0, 0, 0, 0); /* free Tables */ for (index_q = 0; index_q < 7; Table_Free (&Sqw_moments[index_q++])) ; } /* Sqw_diagnosis */ /***************************************************************************** * Sqw_readfile: Read Sqw data files * Returns Sqw_Data_struct or NULL in case of error * Used in : Sqw_init (2) *****************************************************************************/ struct Sqw_Data_struct* Sqw_readfile (struct Sqw_sample_struct* Sqw, char* file, struct Sqw_Data_struct* Sqw_Data) { t_Table* Table_Array = NULL; long nblocks = 0; char flag = 0; t_Table Sqw_full, iqSq; /* the Sqw (non symmetric) and total scattering X section */ double sum = 0; double mat_at_nb = 1; double iq2Sq = 0; long* SW_lookup = NULL; long** QW_lookup = NULL; char** parsing = NULL; long index_q, index_w; double q_min_file, q_max_file, q_step_file; long q_bins_file; double w_min_file, w_max_file, w_step_file; long w_bins_file; double q_max, q_step; long q_bins; double w_max, w_step; long w_bins; double alpha = 0; double M1 = 0; double M1_cl = 0; double T = 0; double T_file = 0; long T_count = 0; long M1_count = 0; long M1_cl_count = 0; /* setup default */ Sqw_Data_init (Sqw_Data); if (!file || !strlen (file) || !strcmp (file, "NULL") || !strcmp (file, "0")) return (Sqw_Data); /* read the Sqw file */ Table_Array = Table_Read_Array (file, &nblocks); strncpy (Sqw_Data->filename, file, 80); if (!Table_Array) return (NULL); /* (1) parsing of header ================================================== */ parsing = Table_ParseHeader (Table_Array[0].header, "Vc", "V_0", "column_j", /* 2 */ "column_d", "column_F2", "column_DW", "column_Dd", "column_inv2d", "column_1/2d", "column_sintheta_lambda", "column_q", /* 10 */ "sigma_coh", "sigma_c ", "Temperature", "column_Sq", "column_F ", /* 15 */ "V_rho", "density", "weight", "nb_atoms", "multiplicity", "classical", NULL); if (parsing) { int i; if (parsing[0] && !Sqw->mat_rho) Sqw->mat_rho = 1 / atof (parsing[0]); if (parsing[1] && !Sqw->mat_rho) Sqw->mat_rho = 1 / atof (parsing[1]); if (parsing[2]) Sqw->powder_columns_order[0] = atoi (parsing[2]); if (parsing[3]) Sqw->powder_columns_order[1] = atoi (parsing[3]); if (parsing[4]) Sqw->powder_columns_order[2] = atoi (parsing[4]); if (parsing[5]) Sqw->powder_columns_order[3] = atoi (parsing[5]); if (parsing[6]) Sqw->powder_columns_order[4] = atoi (parsing[6]); if (parsing[7]) Sqw->powder_columns_order[5] = atoi (parsing[7]); if (parsing[8]) Sqw->powder_columns_order[5] = atoi (parsing[8]); if (parsing[9]) Sqw->powder_columns_order[5] = atoi (parsing[9]); if (parsing[10]) Sqw->powder_columns_order[6] = atoi (parsing[10]); // column_q if (parsing[11] && !Sqw->s_coh) Sqw->s_coh = atof (parsing[11]); if (parsing[12] && !Sqw->s_coh) Sqw->s_coh = atof (parsing[12]); if (parsing[13] && !Sqw->Temperature) Sqw->Temperature = atof (parsing[13]); /* from user or file */ if (parsing[13]) T_file = atof (parsing[13]); /* from file */ if (parsing[14]) Sqw->powder_columns_order[8] = atoi (parsing[14]); if (parsing[15]) Sqw->powder_columns_order[7] = atoi (parsing[15]); if (parsing[16] && !Sqw->mat_rho) Sqw->mat_rho = atof (parsing[16]); if (parsing[17] && !Sqw->mat_density) Sqw->mat_density = atof (parsing[17]); if (parsing[18] && !Sqw->mat_weight) Sqw->mat_weight = atof (parsing[18]); if (parsing[19]) mat_at_nb = atof (parsing[19]); if (parsing[20]) mat_at_nb = atof (parsing[20]); if (parsing[21]) { /* classical is found in the header */ char* endptr; double value = strtod (parsing[21], &endptr); if (*endptr == *parsing[21]) { if (Sqw->sqw_classical < 0) Sqw->sqw_classical = 1; } else Sqw->sqw_classical = value; } for (i = 0; i <= 21; i++) if (parsing[i]) free (parsing[i]); free (parsing); } /* compute the scattering unit density from material weight and density */ /* the weight of the scattering element is the chemical formula molecular weight * times the nb of chemical formulae in the scattering element (nb_atoms) */ if (!Sqw->mat_rho && Sqw->mat_density > 0 && Sqw->mat_weight > 0 && mat_at_nb > 0) { /* molar volume [cm^3/mol] = weight [g/mol] / density [g/cm^3] */ /* atom density per Angs^3 = [mol/cm^3] * N_Avogadro *(1e-8)^3 */ Sqw->mat_rho = Sqw->mat_density / (Sqw->mat_weight * mat_at_nb) / 1e24 * NA; MPI_MASTER (if (Sqw->verbose_output > 0) printf ("Isotropic_Sqw: %s: Computing scattering unit density V_rho=%g [AA^-3] from density=%g [g/cm^3] weight=%g [g/mol].\n", Sqw->compname, Sqw->mat_rho, Sqw->mat_density, Sqw->mat_weight);); } /* the scattering unit cross sections are the chemical formula ones * times the nb of chemical formulae in the scattering element */ if (mat_at_nb > 0) { Sqw->s_coh *= mat_at_nb; } if (nblocks) { if (nblocks == 1) { /* import Powder file */ t_Table* newTable = NULL; newTable = Sqw_read_PowderN (Sqw, Table_Array[0]); if (!newTable) { MPI_MASTER (printf ("Isotropic_Sqw: %s: ERROR importing powder line file %s.\n" " Check format definition.\n", Sqw->compname, file);); exit (-1); } else flag = 0; Table_Free_Array (Table_Array); Table_Array = newTable; } else if (nblocks != 3) { MPI_MASTER (printf ("Isotropic_Sqw: %s: ERROR " "File %s contains %li block%s instead of 3.\n", Sqw->compname, file, nblocks, (nblocks == 1 ? "" : "s"));); } else { flag = 0; Sqw->barns = 0; /* Sqw files do not use powder_barns */ } } /* print some info about Sqw files */ if (flag) Sqw->verbose_output = 2; if (flag) { MPI_MASTER (if (nblocks) printf ("ERROR Wrong file format.\n" " Disabling contribution.\n" " File must contain 3 blocks for [q,w,sqw] or Powder file (1 block, laz,lau).\n");); return (Sqw_Data); } sprintf (Table_Array[0].filename, "%s#q", file); sprintf (Table_Array[1].filename, "%s#w", file); sprintf (Table_Array[2].filename, "%s#sqw", file); MPI_MASTER (if (nblocks && Sqw->verbose_output > 2) { printf ("Isotropic_Sqw: %s file read, analysing...\n", file); Table_Info_Array (Table_Array); }); /* (2) compute range for full +/- w and allocate S(q,w) =================== */ /* get the q,w extend of the table from the file */ q_bins_file = Table_Array[0].rows * Table_Array[0].columns; w_bins_file = Table_Array[1].rows * Table_Array[1].columns; /* is there enough qw data in file to proceed ? */ if (q_bins_file <= 1 || w_bins_file <= 0) { MPI_MASTER (printf ("Isotropic_Sqw: %s: Data file %s has incomplete q or omega information (%lix%li).\n" "ERROR Exiting.\n", Sqw->compname, file, q_bins_file, w_bins_file);); return (Sqw_Data); } q_min_file = Table_Array[0].min_x; q_max_file = Table_Array[0].max_x; q_step_file = Table_Array[0].step_x ? Table_Array[0].step_x : (q_max_file - q_min_file) / (Table_Array[0].rows * Table_Array[0].columns); w_min_file = Table_Array[1].min_x; w_max_file = Table_Array[1].max_x; w_step_file = Table_Array[1].step_x; /* create a regular extended q,w and Sqw tables applying the exp(-hw/kT) factor */ q_max = q_max_file; q_bins = (q_step_file ? q_max / q_step_file : q_bins_file) + 1; q_step = q_bins - 1 > 0 ? q_max / (q_bins - 1) : 1; w_max = fabs (w_max_file); if (fabs (w_min_file) > fabs (w_max_file)) w_max = fabs (w_min_file); /* w_min =-w_max */ w_bins = (w_step_file ? (long)(2 * w_max / w_step_file) : 0) + 1; /* twice the initial w range */ w_step = w_bins - 1 > 0 ? 2 * w_max / (w_bins - 1) : 1; /* that is +/- w_max */ /* create the Sqw table in full range */ if (!Table_Init (&Sqw_full, q_bins, w_bins)) { printf ("Isotropic_Sqw: %s: Cannot allocate Sqw_full Table (%lix%li).\n" "ERROR Exiting.\n", Sqw->compname, q_bins, w_bins); return (NULL); } sprintf (Sqw_full.filename, "S(q,w) from %s (dynamic structure factor)", file); Sqw_full.block_number = 1; Sqw_Data->q_bins = q_bins; Sqw_Data->q_max = q_max; Sqw_Data->q_step = q_step; Sqw_Data->w_bins = w_bins; Sqw_Data->w_max = w_max; Sqw_Data->w_step = w_step; Sqw_Data->q_min_file = q_min_file; /* build an energy symmetric Sqw data set with detailed balance there-in, so * that we can both compute effective scattering Xsection, probability distributions * that is S(q) and \int q S(q). * We scan the new Sqw table elements with regular qw binning and search for their * equivalent element in the Sqw file data set. This is slower than doing the opposite. * We could be scanning all file elements, and fill the new table, but in the * process some empty spaces may appear when the initial file binning is not regular * in qw, leading to gaps in the new table. */ /* (3) we build q and w lookup table for conversion file -> sqw_full ====== */ MPI_MASTER (if (Sqw->verbose_output > 2) printf ("Isotropic_Sqw: %s: Creating Sqw_full... (%s, %s)\n", Sqw->compname, file, "coh");); double w_file2full[w_bins]; /* lookup table for fast file -> Sqw_full allocation */ for (index_w = 0; index_w < w_bins; w_file2full[index_w++] = 0) ; for (index_w = 0; index_w < w_bins; index_w++) { double w = -w_max + index_w * w_step; /* w value in Sqw_full */ double index_w_file = 0; /* w index in Sqw file */ char found = 0; for (index_w_file = 0; index_w_file < w_bins_file; index_w_file++) { double w0 = Table_Index (Table_Array[1], (long)index_w_file, 0); double w1 = Table_Index (Table_Array[1], (long)index_w_file + 1, 0); /* test if we are in Stokes */ if (w0 > w1) { double tmp = w0; w0 = w1; w1 = tmp; } if (w0 <= w && w < w1) { /* w ~ w_file exists in file, usually on w > 0 side Stokes, photon looses energy */ index_w_file += w1 - w0 ? (w - w0) / (w1 - w0) : 0; /* may correspond with a position in-betwwen two w elements */ found = 1; break; } } /* test if we are in anti-Stokes */ if (!found) for (index_w_file = 0; index_w_file < w_bins_file; index_w_file++) { double w0 = Table_Index (Table_Array[1], (long)index_w_file, 0); double w1 = Table_Index (Table_Array[1], (long)index_w_file + 1, 0); /* test if we are in anti-Stokes */ if (w0 > w1) { double tmp = w0; w0 = w1; w1 = tmp; } if (w0 <= -w && -w < w1) { /* w value is mirrored from the opposite side in file */ index_w_file += w1 - w0 ? (-w - w0) / (w1 - w0) : 0; index_w_file = -index_w_file; /* in this case, index value is set to negative */ break; } } w_file2full[index_w] = index_w_file; } double q_file2full[q_bins]; for (index_q = 0; index_q < q_bins; q_file2full[index_q++] = 0) ; for (index_q = 0; index_q < q_bins; index_q++) { double q = index_q * q_step; /* q value in Sqw_full ; q_min = 0 */ double index_q_file = 0; /* q index in Sqw file */ /* search for q value in the initial file data set */ if (q <= q_min_file) index_q_file = 0; else if (q >= q_max_file) index_q_file = q_bins_file - 1; else for (index_q_file = 0; index_q_file < q_bins_file; index_q_file++) { double q0 = Table_Index (Table_Array[0], (long)index_q_file, 0); double q1 = Table_Index (Table_Array[0], (long)index_q_file + 1, 0); if (q0 <= q && q <= q1) { index_q_file += q1 - q0 ? (q - q0) / (q1 - q0) : 0; /* may correspond with a position in-betwwen two q elements */ break; } } q_file2full[index_q] = index_q_file; } /* (4) now we build Sqw on full Q,W ranges, using the Q,W table lookup above -> Sqw_full */ for (index_q = 0; index_q < q_bins; index_q++) { double q = index_q * q_step; /* q value in Sqw_full ; q_min = 0 */ double index_q_file = 0; /* q index in Sqw file */ /* get q value in the initial file data set */ index_q_file = q_file2full[index_q]; /* now scan energy elements in Sqw full, and search these in file data */ for (index_w = 0; index_w < w_bins; index_w++) { double w = -w_max + index_w * w_step; /* w value in Sqw_full */ double index_w_file = 0; /* w index in Sqw file */ double sqw_file = 0; /* Sqw(index_q, index_w) value interpolated from file */ /* search for w value in the file data set, negative when mirrored */ index_w_file = w_file2full[index_w]; /* get Sqw_file element, with bi-linear interpolation from file */ /* when the initial file does not contain the energy, the opposite element (-w) is used */ sqw_file = Table_Value2d (Table_Array[2], index_q_file, fabs (index_w_file)); /* apply the minimum threshold to remove noisy background in S(q,w) */ if (sqw_file < Sqw->sqw_threshold) sqw_file = 0; else if (index_w_file < 0) sqw_file = -sqw_file; /* negative == mirrored from other side */ if (!Table_SetElement (&Sqw_full, index_q, index_w, sqw_file)) printf ("Isotropic_Sqw: %s: " "Error when setting Sqw[%li q=%g,%li w=%g]=%g from file %s\n", Sqw->compname, index_q, q, index_w, w, fabs (sqw_file), file); } /* for index_w */ } /* for index_q */ /* free memory and store limits for new full Sqw table */ Table_Free_Array (Table_Array); /* if only one S(q,w) side is given, it is symmetrised by mirroring, then M1=0 */ /* (5) test if the Sqw_full is classical or not by computing the 1st moment (=0 for classical) */ /* also compute temperature (quantum case) from file if not set */ for (index_q = 0; index_q < q_bins; index_q++) { double q = index_q * q_step; /* q value in Sqw_full ; q_min = 0 */ for (index_w = 0; index_w < w_bins; index_w++) { double w = -w_max + index_w * w_step; /* w value in Sqw_full */ double sqw_full = Table_Index (Sqw_full, index_q, index_w); long index_mw = w_bins - 1 - index_w; /* opposite w index in S(q,w) */ double sqw_opp = Table_Index (Sqw_full, index_q, index_mw); double T_defined = T_file ? T_file : Sqw->Temperature; /* T better from file, else from user */ /* the analysis must be done only on values which exist on both sides */ /* as integrals must be symmetric, and Bose factor requires both sides as well */ if (sqw_full > 0 && sqw_opp > 0) { /* compute temperature from Bose factor */ if (sqw_opp != sqw_full) { T += fabs (w / log (sqw_opp / sqw_full) / Sqw->T2E); T_count++; } /* we first assume Sqw is quantum. M1_cl should be 0, M1 should be recoil */ M1 += w * sqw_full * w_step; M1_count++; /* we assume it is quantum (non symmetric) and check that its symmetrized version has M1_cl=0 */ if (T_defined > 0) { sqw_opp = sqw_full * Sqw_quantum_correction (-w, T_defined, Sqw->Q_correction); /* Sqw_cl */ M1_cl += w * sqw_opp * w_step; M1_cl_count++; } else if (Sqw->mat_weight) { /* T=0 ? would compute the M1_cl = M1 - recoil energy, assuming we have a quantum S(q,w) in file */ /* the M1(quantum) = (Mphoton/m)*2.0725*q^2 recoil energy */ double Da = 1.660538921e-27; /* atomic mass unit */ double Er = (MNEUTRON / Sqw->mat_weight / Da) * 2.0725 * q * q; /* recoil for one scattering unit in the cell [meV] Schober JDN16 p239 */ M1_cl += M1 - Er; M1_cl_count++; } } /* both side from file */ } /*index_w */ } /*index_q */ if (T_count) T /= T_count; /* mean temperature from Bose ratio */ if (M1_count) M1 /= M1_count; if (M1_cl_count) M1_cl /= M1_cl_count; /* mean energy value along q range */ /* determine if we use a classical or quantum S(q,w) */ if (Sqw->sqw_classical < 0) { if (fabs (M1) < 2 * w_step) { Sqw->sqw_classical = 1; /* the initial Sqw from file seems to be centered, thus classical */ } else if (fabs (M1_cl) < fabs (M1)) { /* M1 for classical is closer to 0 than for quantum one */ Sqw->sqw_classical = 0; /* initial data from file seems to be quantum (non classical) */ } else { /* M1_cl > M1 > 2*w_step */ MPI_MASTER (printf ("Isotropic_Sqw: %s: I do not know if S(q,w) data is classical or quantum.\n" "WARNING First moment M1=%g M1_cl=%g for file %s. Defaulting to classical case.\n", Sqw->compname, M1, M1_cl, file);); } } if (Sqw->sqw_classical < 0) Sqw->sqw_classical = 1; /* default when quantum/classical choice is not set */ /* (5b) set temperature. Temperatures defined are: * T_file: temperature read from the .sqw file * T: temperature computed from the quantum Sqw using detailed balance * Sqw->Temperature: temperature defined by user, or read from file when not set */ /* display some warnings about the computed temperature */ if (T > 3000) T = 0; /* unrealistic */ if (!T_file && T) { MPI_MASTER( if (Sqw->verbose_output > 0) { printf ("Isotropic_Sqw: %s: Temperature computed from S(q,w) data from %s is T=%g [K].\n", Sqw->compname, file, T); ); } } if (Sqw->Temperature == 0) { Sqw->Temperature = T_file ? T_file : T; /* 0: not set: we use file value, else computed */ } else if (Sqw->Temperature == -1) { Sqw->Temperature = 0; /* -1: no detailed balance. Display message at end of INIT */ } else if (Sqw->Temperature == -2) { Sqw->Temperature = T ? T : T_file; /* -2: use guessed value when available */ } /* else let value as it is (e.g. >0) */ if (Sqw->verbose_output > 0 && Sqw->Temperature) { MPI_MASTER (printf ("Isotropic_Sqw: %s: Temperature set to T=%g [K]\n", Sqw->compname, Sqw->Temperature);); } MPI_MASTER (if (Sqw->verbose_output > 0 && w_bins > 1) printf ("Isotropic_Sqw: %s: S(q,w) data from %s (%s) assumed to be %s.\n", Sqw->compname, file, "coh", Sqw->sqw_classical ? "classical (symmetrised in energy)" : "non-classical (includes Bose factor, non symmetric in energy)");); /* (6) apply detailed balance on Sqw_full for classical or quantum S(q,w) */ /* compute the \int q^2 S(q) for normalisation */ MPI_MASTER (if (Sqw->sqw_classical && Sqw->verbose_output > 0 && Sqw->Temperature > 0) printf ("Isotropic_Sqw: %s: Applying exp(hw/2kT) factor with T=%g [K] on %s file (classical/symmetric) using '%s' quantum correction\n", Sqw->compname, Sqw->Temperature, file, Sqw->Q_correction);); for (index_q = 0; index_q < q_bins; index_q++) { double sq = 0; double q = index_q * q_step; /* q value in Sqw_full ; q_min = 0 */ for (index_w = 0; index_w < w_bins; index_w++) { double w = -w_max + index_w * w_step; /* w value in Sqw_full */ double balance = 1; /* detailed balance factor, default is 1 */ double sqw_full = Table_Index (Sqw_full, index_q, index_w); /* do we use a symmetric S(q,w) from real G(r,t) from e.g. MD ? */ if (Sqw->sqw_classical && Sqw->Temperature > 0) /* data is symmetric, we apply Bose factor */ /* un-symmetrize Sqw(file) * exp(hw/kT/2) on both sides */ balance = Sqw_quantum_correction (w, Sqw->Temperature, Sqw->Q_correction); else if (!Sqw->sqw_classical) { /* data is quantum (contains Bose) */ if (sqw_full < 0) { /* quantum but mirrored/symmetric value (was missing in file) */ if (T) /* prefer to use T computed from file for mirroring */ balance *= exp (w / (T * Sqw->T2E)); /* apply Bose where missing */ else if (Sqw->Temperature) balance *= exp (w / (Sqw->Temperature * Sqw->T2E)); /* apply Bose where missing */ } /* test if T computed from file matches requested T, else apply correction */ if (T && Sqw->Temperature > 0 && Sqw->Temperature != T) { balance *= exp (-w / (T * Sqw->T2E) / 2); /* make it a classical data set: remove computed/read T from quantum data file */ balance *= exp (w / (Sqw->Temperature * Sqw->T2E) / 2); /* then apply Bose to requested temperature */ } } /* update Sqw value */ sqw_full = fabs (sqw_full) * balance; Table_SetElement (&Sqw_full, index_q, index_w, sqw_full); /* sum up the S(q) (0-th moment) = w0 */ sq += sqw_full; } /* index_w */ sq *= w_step; /* S(q) = \int S(q,w) dw = structure factor */ iq2Sq += q * q * sq * q_step; /* iq2Sq = \int q^2 S(q) dq = used for g-sum rule (normalisation) */ sum += sq * q_step; /* |S| = \int S(q,w) dq dw = total integral value in file */ } /* index_q */ if (!sum) { MPI_MASTER (printf ("Isotropic_Sqw: %s: No valid data in the selected (Q,w) range: sum(S)=0\n" "ERROR Available Sqw data is\n", Sqw->compname); printf (" q=[%g:%g] w=[%g:%g]\n", q_min_file, q_max_file, w_min_file, w_max_file);); Table_Free (&Sqw_full); return (NULL); } /* norm S(q ,w) = sum(S)*q_range/q_bins on total q,w range from file */ sum *= (q_max_file - q_min_file) / q_bins_file; /* (7) renormalization of S(q,w) ========================================== */ if (Sqw->sqw_norm > 0) alpha = Sqw->sqw_norm; else if (!Sqw->sqw_norm) alpha = 1; if (!alpha && iq2Sq) { /* compute theoretical |S| norm */ /* Eq (2.44) from H.E. Fischer et al, Rep. Prog. Phys., 69 (2006) 233 */ alpha = (q_max * q_max * q_max / 3 - (Sqw->type == 'c' ? 2 * PI * PI * Sqw->mat_rho : 0)) / iq2Sq; } if (alpha < 0) { MPI_MASTER (printf ("Isotropic_Sqw: %s: normalisation factor is negative. rho=%g [Angs^-3] may be too high.\n" "WARNING Disabling renormalization i.e. keeping initial S(q,w).\n", Sqw->compname, Sqw->mat_rho);); alpha = 0; } /* apply normalization on S(q,w) */ if (alpha && alpha != 1) { sum *= alpha; for (index_q = 0; index_q < q_bins; index_q++) { for (index_w = 0; index_w < w_bins; index_w++) Table_SetElement (&Sqw_full, index_q, index_w, Table_Index (Sqw_full, index_q, index_w) * alpha); } } Sqw_Data->intensity = sum; Table_Stat (&Sqw_full); Sqw_full.min_x = 0; Sqw_full.max_x = q_max; Sqw_full.step_x = q_step; MPI_MASTER (if (Sqw->verbose_output > 0) { printf ("Isotropic_Sqw: %s: Generated %s %scoherent Sqw\n" " q=[%g:%g Angs-1] w=[%g:%g meV] |S|=%g size=[%lix%li] sigma=%g [barns]\n", Sqw->compname, file, (Sqw->type == 'i' ? "in" : ""), q_min_file, q_max_file, w_min_file, w_max_file, Sqw_Data->intensity, q_bins, Sqw_Data->w_bins, Sqw->s_coh); if (w_max < 1e-2) printf (" Mainly elastic scattering.\n"); if (Sqw->sqw_norm > 0 && Sqw->sqw_norm != 1) printf (" normalization factor S(q,w)*%g (user)\n", alpha); else if (Sqw->sqw_norm < 0) printf (" normalization factor S(q,w)*%g (auto) \\int q^2 S(q) dq=%g\n", alpha, iq2Sq); }); /* (8) Compute total cross section ======================================== */ /* now compute the effective total cross section (Sqw_integrate_iqSq) sigma(Ei) = sigma/2/Ki^2 * \int q S(q,w) dw dq * for each incoming photon energy 0 < Ei < 2*w_max, and * integration range w=-Ei:w_max and q=Q0:Q1 with */ Sqw_Data->lookup_length = Sqw->lookup_length; Sqw_Data->iqSq_length = Sqw->lookup_length; /* this length should be greater when w_max=0 for e.g. elastic only */ if (w_bins <= 1) Sqw_Data->iqSq_length = q_bins; if (!Table_Init (&iqSq, Sqw_Data->iqSq_length, 1)) { /* from 0 to 2*Ki_max */ printf ("Isotropic_Sqw: %s: Cannot allocate [int q S(q,w) dq dw] array (%li bytes).\n" "ERROR Exiting.\n", Sqw->compname, Sqw->lookup_length * sizeof (double)); Table_Free (&Sqw_full); return (NULL); } /* compute the maximum incoming energy that can be handled */ Sqw_Data->Ei_max = 2 * w_max; { double Ei_max_q = q_max * Sqw->sqw_K2E; if (Ei_max_q > Sqw_Data->Ei_max) Sqw_Data->Ei_max = Ei_max_q; } MPI_MASTER (if (Sqw->verbose_output >= 2) printf ("Isotropic_Sqw: %s: Creating Sigma(Ei=0:%g [meV]) with %li entries...(%s %s)\n", Sqw->compname, Sqw_Data->Ei_max, Sqw_Data->iqSq_length, file, "coh");); Sqw_Data->Sqw = Sqw_full; /* store the S(q,w) Table (matrix) for Sqw_integrate_iqSq */ /* this loop takes time: use MPI when available */ for (index_w = 0; index_w < Sqw_Data->iqSq_length; index_w++) { /* Ei = energy of incoming photon, typically 0:w_max or 0:2*q_max */ double Ei; /* photon energy value in Sqw_full, up to 2*w_max */ double Ki; double Sigma = 0; Ei = index_w * Sqw_Data->Ei_max / Sqw_Data->iqSq_length; Ki = Ei / Sqw->sqw_K2E; /* sigma(Ei) = sigma/2/Ki^2 * \int q S(q,w) dq dw */ /* Eq (6) from E. Farhi et al. J. Comp. Phys. 228 (2009) 5251 */ Sigma = Ki <= 0 ? 0 : Sqw->s_coh / 2 / Ki / Ki * Sqw_integrate_iqSq (Sqw_Data, Ei); Table_SetElement (&iqSq, index_w, 0, Sigma); } sprintf (iqSq.filename, "[sigma/2Ki^2 int q S(q,w) dq dw] from %s", file); iqSq.min_x = 0; iqSq.max_x = Sqw_Data->Ei_max; iqSq.step_x = Sqw_Data->Ei_max / Sqw_Data->iqSq_length; iqSq.block_number = 1; Sqw_Data->iqSq = iqSq; /* store the sigma(Ei) = \int q S(q,w) dq dw Table (vector) */ /* (9) Compute P(w) probability =========================================== */ /* set up 'density of states' */ /* uses: Sqw_full and w axes */ Sqw_Data->SW = (struct Sqw_W_struct*)calloc (w_bins, sizeof (struct Sqw_W_struct)); if (!Sqw_Data->SW) { printf ("Isotropic_Sqw: %s: Cannot allocate SW (%li bytes).\n" "ERROR Exiting.\n", Sqw->compname, w_bins * sizeof (struct Sqw_W_struct)); Table_Free (&Sqw_full); Table_Free (&iqSq); return (NULL); } sum = 0; for (index_w = 0; index_w < w_bins; index_w++) { double local_val = 0; double w = -w_max + index_w * w_step; for (index_q = 0; index_q < q_bins; index_q++) { /* integrate on all q values */ local_val += Table_Index (Sqw_full, index_q, index_w) * q_step * index_q * q_step; /* q*S(q,w) */ } Sqw_Data->SW[index_w].omega = w; sum += local_val; /* S(w)=\int S(q,w) dq */ /* compute cumulated probability */ Sqw_Data->SW[index_w].cumul_proba = local_val; if (index_w) Sqw_Data->SW[index_w].cumul_proba += Sqw_Data->SW[index_w - 1].cumul_proba; else Sqw_Data->SW[index_w].cumul_proba = 0; } if (!sum) { MPI_MASTER (printf ("Isotropic_Sqw: %s: Total S(q,w) intensity is NULL.\n" "ERROR Exiting.\n", Sqw->compname);); Table_Free (&Sqw_full); Table_Free (&iqSq); return (NULL); } /* normalize Pw distribution to 0:1 range */ for (index_w = 0; index_w < w_bins; index_w++) { Sqw_Data->SW[index_w].cumul_proba /= Sqw_Data->SW[w_bins - 1].cumul_proba; } if (Sqw->verbose_output > 2) { MPI_MASTER (printf ("Isotropic_Sqw: %s: Generated normalized SW[%li] in range [0:%g]\n", Sqw->compname, w_bins, Sqw_Data->SW[w_bins - 1].cumul_proba);); } /* (10) Compute P(Q|w) probability ======================================== */ /* set up Q probability table per w bin */ /* uses: Sqw_full */ Sqw_Data->SQW = (struct Sqw_Q_struct**)calloc (w_bins, sizeof (struct Sqw_Q_struct*)); if (!Sqw_Data->SQW) { printf ("Isotropic_Sqw: %s: Cannot allocate P(Q|w) array (%li bytes).\n" "ERROR Exiting.\n", Sqw->compname, w_bins * sizeof (struct Sqw_Q_struct*)); Table_Free (&Sqw_full); Table_Free (&iqSq); return (NULL); } for (index_w = 0; index_w < w_bins; index_w++) { Sqw_Data->SQW[index_w] = (struct Sqw_Q_struct*)calloc (q_bins, sizeof (struct Sqw_Q_struct)); if (!Sqw_Data->SQW[index_w]) { printf ("Isotropic_Sqw: %s: Cannot allocate P(Q|w)[%li] (%li bytes).\n" "ERROR Exiting.\n", Sqw->compname, index_w, q_bins * sizeof (struct Sqw_Q_struct)); Table_Free (&Sqw_full); Table_Free (&iqSq); return (NULL); } /* set P(Q|W) and compute total intensity */ for (index_q = 0; index_q < q_bins; index_q++) { double q = index_q * q_step; Sqw_Data->SQW[index_w][index_q].Q = q; /* compute cumulated probability and take into account Jacobian with additional 'q' factor */ Sqw_Data->SQW[index_w][index_q].cumul_proba = q * Table_Index (Sqw_full, index_q, index_w); /* q*S(q,w) */ if (index_q) Sqw_Data->SQW[index_w][index_q].cumul_proba += Sqw_Data->SQW[index_w][index_q - 1].cumul_proba; else Sqw_Data->SQW[index_w][index_q].cumul_proba = 0; } /* normalize P(q|w) distribution to 0:1 range */ for (index_q = 0; index_q < q_bins; Sqw_Data->SQW[index_w][index_q++].cumul_proba /= Sqw_Data->SQW[index_w][q_bins - 1].cumul_proba) ; } if (Sqw->verbose_output > 2) { MPI_MASTER (printf ("Isotropic_Sqw: %s: Generated P(Q|w)\n", Sqw->compname);); } /* (11) generate quick lookup tables for SW and SQW ======================= */ SW_lookup = (long*)calloc (Sqw->lookup_length, sizeof (long)); if (!SW_lookup) { printf ("Isotropic_Sqw: %s: Cannot allocate SW_lookup (%li bytes).\n" "Warning Will be slower.\n", Sqw->compname, Sqw->lookup_length * sizeof (long)); } else { int i; for (i = 0; i < Sqw->lookup_length; i++) { double w = (double)i / (double)Sqw->lookup_length; /* a random number tabulated value */ SW_lookup[i] = Sqw_search_SW (*Sqw_Data, w); } Sqw_Data->SW_lookup = SW_lookup; } QW_lookup = (long**)calloc (w_bins, sizeof (long*)); if (!QW_lookup) { printf ("Isotropic_Sqw: %s: Cannot allocate QW_lookup (%li bytes).\n" "Warning Will be slower.\n", Sqw->compname, w_bins * sizeof (long*)); } else { for (index_w = 0; index_w < w_bins; index_w++) { QW_lookup[index_w] = (long*)calloc (Sqw->lookup_length, sizeof (long)); if (!QW_lookup[index_w]) { printf ("Isotropic_Sqw: %s: Cannot allocate QW_lookup[%li] (%li bytes).\n" "Warning Will be slower.\n", Sqw->compname, index_w, Sqw->lookup_length * sizeof (long)); free (QW_lookup); Sqw_Data->QW_lookup = QW_lookup = NULL; break; } else { int i; for (i = 0; i < Sqw->lookup_length; i++) { double w = (double)i / (double)Sqw->lookup_length; /* a random number tabulated value */ QW_lookup[index_w][i] = Sqw_search_Q_proba_per_w (*Sqw_Data, w, index_w); } } } Sqw_Data->QW_lookup = QW_lookup; } if ((Sqw_Data->QW_lookup || Sqw_Data->SW_lookup) && Sqw->verbose_output > 2) { MPI_MASTER (printf ("Isotropic_Sqw: %s: Generated lookup tables with %li entries\n", Sqw->compname, Sqw->lookup_length);); } return (Sqw_Data); } /* end Sqw_readfile */ /***************************************************************************** * Sqw_init_read: Read coherent Sqw data files * Returns Sqw total intensity, or 0 (error) * Used in : INITIALIZE (1) *****************************************************************************/ double Sqw_init (struct Sqw_sample_struct* Sqw, char* file_coh) { double ret = 0; /* read files */ struct Sqw_Data_struct* d_coh; Sqw->type = 'c'; d_coh = Sqw_readfile (Sqw, file_coh, &(Sqw->Data_coh)); if (!d_coh) return (0); d_coh->type = 'c'; MPI_MASTER (if (d_coh && !d_coh->intensity && Sqw->s_coh) printf ("Isotropic_Sqw: %s: Coherent scattering Sqw intensity is null.\n" "Warning Disabling coherent scattering.\n", Sqw->compname);); if (!ret) ret = d_coh->intensity; return (ret); } /* Sqw_init */ #endif /* definied ISOTROPIC_SQW */ /* ************************************************************************** */ /* End of SHARE user declarations for all components */ /* ************************************************************************** */ /* ********************** component definition declarations. **************** */ /* component Origin=Progress_bar() [1] DECLARE */ /* Parameter definition for component type 'Progress_bar' */ struct _struct_Progress_bar_parameters { /* Component type 'Progress_bar' setting parameters */ char profile[16384]; MCNUM percent; MCNUM flag_save; MCNUM minutes; /* Component type 'Progress_bar' private parameters */ double IntermediateCnts; time_t StartTime; time_t EndTime; time_t CurrentTime; char infostring[64]; }; /* _struct_Progress_bar_parameters */ typedef struct _struct_Progress_bar_parameters _class_Progress_bar_parameters; /* Parameters for component type 'Progress_bar' */ struct _struct_Progress_bar { char _name[256]; /* e.g. Origin */ char _type[256]; /* Progress_bar */ long _index; /* e.g. 2 index in TRACE list */ Coords _position_absolute; Coords _position_relative; /* wrt PREVIOUS */ Rotation _rotation_absolute; Rotation _rotation_relative; /* wrt PREVIOUS */ int _rotation_is_identity; int _position_relative_is_zero; _class_Progress_bar_parameters _parameters; }; typedef struct _struct_Progress_bar _class_Progress_bar; _class_Progress_bar _Origin_var; #pragma acc declare create ( _Origin_var ) /* component Source=Source_flat() [2] DECLARE */ /* Parameter definition for component type 'Source_flat' */ struct _struct_Source_flat_parameters { /* Component type 'Source_flat' setting parameters */ MCNUM radius; MCNUM yheight; MCNUM xwidth; MCNUM xmin; MCNUM xmax; MCNUM dist; MCNUM focus_xw; MCNUM focus_yh; MCNUM E0; MCNUM dE; MCNUM lambda0; MCNUM dlambda; MCNUM flux; MCNUM gauss; MCNUM randomphase; MCNUM phase; char spectrum_file[16384]; /* Component type 'Source_flat' private parameters */ double pmul; double srcArea; int square; t_Table spectrum_T; }; /* _struct_Source_flat_parameters */ typedef struct _struct_Source_flat_parameters _class_Source_flat_parameters; /* Parameters for component type 'Source_flat' */ struct _struct_Source_flat { char _name[256]; /* e.g. Source */ char _type[256]; /* Source_flat */ long _index; /* e.g. 2 index in TRACE list */ Coords _position_absolute; Coords _position_relative; /* wrt PREVIOUS */ Rotation _rotation_absolute; Rotation _rotation_relative; /* wrt PREVIOUS */ int _rotation_is_identity; int _position_relative_is_zero; _class_Source_flat_parameters _parameters; }; typedef struct _struct_Source_flat _class_Source_flat; _class_Source_flat _Source_var; #pragma acc declare create ( _Source_var ) /* component sample_cradle=Arm() [3] DECLARE */ /* Parameter definition for component type 'Arm' */ struct _struct_Arm_parameters { char Arm_has_no_parameters; }; /* _struct_Arm_parameters */ typedef struct _struct_Arm_parameters _class_Arm_parameters; /* Parameters for component type 'Arm' */ struct _struct_Arm { char _name[256]; /* e.g. sample_cradle */ char _type[256]; /* Arm */ long _index; /* e.g. 2 index in TRACE list */ Coords _position_absolute; Coords _position_relative; /* wrt PREVIOUS */ Rotation _rotation_absolute; Rotation _rotation_relative; /* wrt PREVIOUS */ int _rotation_is_identity; int _position_relative_is_zero; _class_Arm_parameters _parameters; }; typedef struct _struct_Arm _class_Arm; _class_Arm _sample_cradle_var; #pragma acc declare create ( _sample_cradle_var ) /* component Sqw=Isotropic_Sqw() [4] DECLARE */ /* Parameter definition for component type 'Isotropic_Sqw' */ struct _struct_Isotropic_Sqw_parameters { /* Component type 'Isotropic_Sqw' setting parameters */ MCNUM powder_format[9]; char Sqw_coh[16384]; char geometry[16384]; char material[16384]; MCNUM radius; MCNUM thickness; MCNUM xwidth; MCNUM yheight; MCNUM zdepth; MCNUM threshold; int order; MCNUM T; MCNUM verbose; MCNUM d_phi; int concentric; MCNUM rho; MCNUM sigma_coh; MCNUM classical; MCNUM powder_Dd; MCNUM powder_DW; MCNUM powder_Vc; MCNUM density; MCNUM weight; MCNUM p_interact; MCNUM norm; MCNUM powder_barns; char quantum_correction[16384]; /* Component type 'Isotropic_Sqw' private parameters */ struct Sqw_sample_struct VarSqw; off_struct offdata; }; /* _struct_Isotropic_Sqw_parameters */ typedef struct _struct_Isotropic_Sqw_parameters _class_Isotropic_Sqw_parameters; /* Parameters for component type 'Isotropic_Sqw' */ struct _struct_Isotropic_Sqw { char _name[256]; /* e.g. Sqw */ char _type[256]; /* Isotropic_Sqw */ long _index; /* e.g. 2 index in TRACE list */ Coords _position_absolute; Coords _position_relative; /* wrt PREVIOUS */ Rotation _rotation_absolute; Rotation _rotation_relative; /* wrt PREVIOUS */ int _rotation_is_identity; int _position_relative_is_zero; _class_Isotropic_Sqw_parameters _parameters; }; typedef struct _struct_Isotropic_Sqw _class_Isotropic_Sqw; _class_Isotropic_Sqw _Sqw_var; #pragma acc declare create ( _Sqw_var ) /* component Sph_mon=PSD_monitor_4PI() [5] DECLARE */ /* Parameter definition for component type 'PSD_monitor_4PI' */ struct _struct_PSD_monitor_4PI_parameters { /* Component type 'PSD_monitor_4PI' setting parameters */ MCNUM radius; MCNUM restore_xray; int nx; int ny; char filename[16384]; /* Component type 'PSD_monitor_4PI' private parameters */ DArray2d PSD_N; DArray2d PSD_p; DArray2d PSD_p2; }; /* _struct_PSD_monitor_4PI_parameters */ typedef struct _struct_PSD_monitor_4PI_parameters _class_PSD_monitor_4PI_parameters; /* Parameters for component type 'PSD_monitor_4PI' */ struct _struct_PSD_monitor_4PI { char _name[256]; /* e.g. Sph_mon */ char _type[256]; /* PSD_monitor_4PI */ long _index; /* e.g. 2 index in TRACE list */ Coords _position_absolute; Coords _position_relative; /* wrt PREVIOUS */ Rotation _rotation_absolute; Rotation _rotation_relative; /* wrt PREVIOUS */ int _rotation_is_identity; int _position_relative_is_zero; _class_PSD_monitor_4PI_parameters _parameters; }; typedef struct _struct_PSD_monitor_4PI _class_PSD_monitor_4PI; _class_PSD_monitor_4PI _Sph_mon_var; #pragma acc declare create ( _Sph_mon_var ) int mcNUMCOMP = 5; /* User declarations from instrument definition. Can define functions. */ #undef compcurname #undef compcurtype #undef compcurindex /* end of instrument 'Test_Sqw' and components DECLARE */ /* ***************************************************************************** * instrument 'Test_Sqw' and components INITIALISE ***************************************************************************** */ double index_getdistance(int first_index, int second_index) /* Calculate the distance two components from their indexes*/ { return coords_len(coords_sub(POS_A_COMP_INDEX(first_index), POS_A_COMP_INDEX(second_index))); } double getdistance(char* first_component, char* second_component) /* Calculate the distance between two named components */ { int first_index = _getcomp_index(first_component); int second_index = _getcomp_index(second_component); return index_getdistance(first_index, second_index); } double checked_setpos_getdistance(int current_index, char* first_component, char* second_component) /* Calculate the distance between two named components at *_setpos() time, with component index checking */ { int first_index = _getcomp_index(first_component); int second_index = _getcomp_index(second_component); if (first_index >= current_index || second_index >= current_index) { printf("setpos_getdistance can only be used with the names of components before the current one!\n"); return 0; } return index_getdistance(first_index, second_index); } #define setpos_getdistance(first, second) checked_setpos_getdistance(current_setpos_index, first, second) /* component Origin=Progress_bar() SETTING, POSITION/ROTATION */ int _Origin_setpos(void) { /* sets initial component parameters, position and rotation */ SIG_MESSAGE("[_Origin_setpos] component Origin=Progress_bar() SETTING [Progress_bar:0]"); stracpy(_Origin_var._name, "Origin", 16384); stracpy(_Origin_var._type, "Progress_bar", 16384); _Origin_var._index=1; int current_setpos_index = 1; if("NULL" && strlen("NULL")) stracpy(_Origin_var._parameters.profile, "NULL" ? "NULL" : "", 16384); else _Origin_var._parameters.profile[0]='\0'; _Origin_var._parameters.percent = 10; _Origin_var._parameters.flag_save = 0; _Origin_var._parameters.minutes = 0; /* component Origin=Progress_bar() AT ROTATED */ { Coords tc1, tc2; tc1 = coords_set(0,0,0); tc2 = coords_set(0,0,0); Rotation tr1; rot_set_rotation(tr1,0,0,0); rot_set_rotation(_Origin_var._rotation_absolute, (0.0)*DEG2RAD, (0.0)*DEG2RAD, (0.0)*DEG2RAD); rot_copy(_Origin_var._rotation_relative, _Origin_var._rotation_absolute); _Origin_var._rotation_is_identity = rot_test_identity(_Origin_var._rotation_relative); _Origin_var._position_absolute = coords_set( 0, 0, 0); tc1 = coords_neg(_Origin_var._position_absolute); _Origin_var._position_relative = rot_apply(_Origin_var._rotation_absolute, tc1); } /* Origin=Progress_bar() AT ROTATED */ DEBUG_COMPONENT("Origin", _Origin_var._position_absolute, _Origin_var._rotation_absolute); instrument->_position_absolute[1] = _Origin_var._position_absolute; instrument->_position_relative[1] = _Origin_var._position_relative; _Origin_var._position_relative_is_zero = coords_test_zero(_Origin_var._position_relative); instrument->counter_N[1] = instrument->counter_P[1] = instrument->counter_P2[1] = 0; instrument->counter_AbsorbProp[1]= 0; #ifdef USE_NEXUS if(nxhandle) { if ((!mcdotrace) && mcformat && strcasestr(mcformat, "NeXus")) { MPI_MASTER( mccomp_placement_type_nexus(nxhandle,"0000_Origin", _Origin_var._position_absolute, _Origin_var._rotation_absolute, "Progress_bar"); mccomp_param_nexus(nxhandle,"0000_Origin", "profile", "NULL", "NULL", "char*"); mccomp_param_nexus(nxhandle,"0000_Origin", "percent", "10", "10","MCNUM"); mccomp_param_nexus(nxhandle,"0000_Origin", "flag_save", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0000_Origin", "minutes", "0", "0","MCNUM"); ); } } else { // fprintf(stderr,"NO NEXUS FILE"); } #endif return(0); } /* _Origin_setpos */ /* component Source=Source_flat() SETTING, POSITION/ROTATION */ int _Source_setpos(void) { /* sets initial component parameters, position and rotation */ SIG_MESSAGE("[_Source_setpos] component Source=Source_flat() SETTING [Source_flat:0]"); stracpy(_Source_var._name, "Source", 16384); stracpy(_Source_var._type, "Source_flat", 16384); _Source_var._index=2; int current_setpos_index = 2; _Source_var._parameters.radius = 1e-7; _Source_var._parameters.yheight = 0; _Source_var._parameters.xwidth = 0; _Source_var._parameters.xmin = 0; _Source_var._parameters.xmax = 0; _Source_var._parameters.dist = _instrument_var._parameters.L1; _Source_var._parameters.focus_xw = 1e-7; _Source_var._parameters.focus_yh = 1e-7; _Source_var._parameters.E0 = _instrument_var._parameters.E0; _Source_var._parameters.dE = _instrument_var._parameters.dE; _Source_var._parameters.lambda0 = 0; _Source_var._parameters.dlambda = 0; _Source_var._parameters.flux = 0; _Source_var._parameters.gauss = 0; _Source_var._parameters.randomphase = 1; _Source_var._parameters.phase = 0; if("" && strlen("")) stracpy(_Source_var._parameters.spectrum_file, "" ? "" : "", 16384); else _Source_var._parameters.spectrum_file[0]='\0'; /* component Source=Source_flat() AT ROTATED */ { Coords tc1, tc2; tc1 = coords_set(0,0,0); tc2 = coords_set(0,0,0); Rotation tr1; rot_set_rotation(tr1,0,0,0); rot_set_rotation(tr1, (0.0)*DEG2RAD, (0.0)*DEG2RAD, (0.0)*DEG2RAD); rot_mul(tr1, _Origin_var._rotation_absolute, _Source_var._rotation_absolute); rot_transpose(_Origin_var._rotation_absolute, tr1); rot_mul(_Source_var._rotation_absolute, tr1, _Source_var._rotation_relative); _Source_var._rotation_is_identity = rot_test_identity(_Source_var._rotation_relative); tc1 = coords_set( 0, 0, 0); rot_transpose(_Origin_var._rotation_absolute, tr1); tc2 = rot_apply(tr1, tc1); _Source_var._position_absolute = coords_add(_Origin_var._position_absolute, tc2); tc1 = coords_sub(_Origin_var._position_absolute, _Source_var._position_absolute); _Source_var._position_relative = rot_apply(_Source_var._rotation_absolute, tc1); } /* Source=Source_flat() AT ROTATED */ DEBUG_COMPONENT("Source", _Source_var._position_absolute, _Source_var._rotation_absolute); instrument->_position_absolute[2] = _Source_var._position_absolute; instrument->_position_relative[2] = _Source_var._position_relative; _Source_var._position_relative_is_zero = coords_test_zero(_Source_var._position_relative); instrument->counter_N[2] = instrument->counter_P[2] = instrument->counter_P2[2] = 0; instrument->counter_AbsorbProp[2]= 0; #ifdef USE_NEXUS if(nxhandle) { if ((!mcdotrace) && mcformat && strcasestr(mcformat, "NeXus")) { MPI_MASTER( mccomp_placement_type_nexus(nxhandle,"0001_Source", _Source_var._position_absolute, _Source_var._rotation_absolute, "Source_flat"); mccomp_param_nexus(nxhandle,"0001_Source", "radius", "0", "1e-7","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "yheight", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "xwidth", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "xmin", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "xmax", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "dist", "0", "_instrument_var._parameters.L1","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "focus_xw", ".045", "1e-7","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "focus_yh", ".12", "1e-7","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "E0", "0", "_instrument_var._parameters.E0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "dE", "0", "_instrument_var._parameters.dE","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "lambda0", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "dlambda", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "flux", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "gauss", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "randomphase", "1", "1","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "phase", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0001_Source", "spectrum_file", "", "", "char*"); ); } } else { // fprintf(stderr,"NO NEXUS FILE"); } #endif return(0); } /* _Source_setpos */ /* component sample_cradle=Arm() SETTING, POSITION/ROTATION */ int _sample_cradle_setpos(void) { /* sets initial component parameters, position and rotation */ SIG_MESSAGE("[_sample_cradle_setpos] component sample_cradle=Arm() SETTING [Arm:0]"); stracpy(_sample_cradle_var._name, "sample_cradle", 16384); stracpy(_sample_cradle_var._type, "Arm", 16384); _sample_cradle_var._index=3; int current_setpos_index = 3; /* component sample_cradle=Arm() AT ROTATED */ { Coords tc1, tc2; tc1 = coords_set(0,0,0); tc2 = coords_set(0,0,0); Rotation tr1; rot_set_rotation(tr1,0,0,0); rot_set_rotation(tr1, (0.0)*DEG2RAD, (0.0)*DEG2RAD, (0.0)*DEG2RAD); rot_mul(tr1, _Source_var._rotation_absolute, _sample_cradle_var._rotation_absolute); rot_transpose(_Source_var._rotation_absolute, tr1); rot_mul(_sample_cradle_var._rotation_absolute, tr1, _sample_cradle_var._rotation_relative); _sample_cradle_var._rotation_is_identity = rot_test_identity(_sample_cradle_var._rotation_relative); tc1 = coords_set( 0, 0, _instrument_var._parameters.L1); rot_transpose(_Source_var._rotation_absolute, tr1); tc2 = rot_apply(tr1, tc1); _sample_cradle_var._position_absolute = coords_add(_Source_var._position_absolute, tc2); tc1 = coords_sub(_Source_var._position_absolute, _sample_cradle_var._position_absolute); _sample_cradle_var._position_relative = rot_apply(_sample_cradle_var._rotation_absolute, tc1); } /* sample_cradle=Arm() AT ROTATED */ DEBUG_COMPONENT("sample_cradle", _sample_cradle_var._position_absolute, _sample_cradle_var._rotation_absolute); instrument->_position_absolute[3] = _sample_cradle_var._position_absolute; instrument->_position_relative[3] = _sample_cradle_var._position_relative; _sample_cradle_var._position_relative_is_zero = coords_test_zero(_sample_cradle_var._position_relative); instrument->counter_N[3] = instrument->counter_P[3] = instrument->counter_P2[3] = 0; instrument->counter_AbsorbProp[3]= 0; #ifdef USE_NEXUS if(nxhandle) { if ((!mcdotrace) && mcformat && strcasestr(mcformat, "NeXus")) { MPI_MASTER( mccomp_placement_type_nexus(nxhandle,"0002_sample_cradle", _sample_cradle_var._position_absolute, _sample_cradle_var._rotation_absolute, "Arm"); ); } } else { // fprintf(stderr,"NO NEXUS FILE"); } #endif return(0); } /* _sample_cradle_setpos */ /* component Sqw=Isotropic_Sqw() SETTING, POSITION/ROTATION */ int _Sqw_setpos(void) { /* sets initial component parameters, position and rotation */ SIG_MESSAGE("[_Sqw_setpos] component Sqw=Isotropic_Sqw() SETTING [Isotropic_Sqw:0]"); stracpy(_Sqw_var._name, "Sqw", 16384); stracpy(_Sqw_var._type, "Isotropic_Sqw", 16384); _Sqw_var._index=4; int current_setpos_index = 4; _Sqw_var._parameters.powder_format[0] = 0; _Sqw_var._parameters.powder_format[1] = 0; _Sqw_var._parameters.powder_format[2] = 0; _Sqw_var._parameters.powder_format[3] = 0; _Sqw_var._parameters.powder_format[4] = 0; _Sqw_var._parameters.powder_format[5] = 0; _Sqw_var._parameters.powder_format[6] = 0; _Sqw_var._parameters.powder_format[7] = 0; _Sqw_var._parameters.powder_format[8] = 0; if(_instrument_var._parameters.sqw_coh && strlen(_instrument_var._parameters.sqw_coh)) stracpy(_Sqw_var._parameters.Sqw_coh, _instrument_var._parameters.sqw_coh ? _instrument_var._parameters.sqw_coh : "", 16384); else _Sqw_var._parameters.Sqw_coh[0]='\0'; _Sqw_var._parameters.geometry[0]='\0'; if("NULL" && strlen("NULL")) stracpy(_Sqw_var._parameters.material, "NULL" ? "NULL" : "", 16384); else _Sqw_var._parameters.material[0]='\0'; _Sqw_var._parameters.radius = 0.0005; _Sqw_var._parameters.thickness = 0; _Sqw_var._parameters.xwidth = 0; _Sqw_var._parameters.yheight = 0.001; _Sqw_var._parameters.zdepth = 0; _Sqw_var._parameters.threshold = 1e-20; _Sqw_var._parameters.order = 0; _Sqw_var._parameters.T = 0; _Sqw_var._parameters.verbose = 3; _Sqw_var._parameters.d_phi = 0; _Sqw_var._parameters.concentric = 0; _Sqw_var._parameters.rho = 0; _Sqw_var._parameters.sigma_coh = 0.66524; _Sqw_var._parameters.classical = -1; _Sqw_var._parameters.powder_Dd = 0; _Sqw_var._parameters.powder_DW = 0; _Sqw_var._parameters.powder_Vc = 0; _Sqw_var._parameters.density = 0; _Sqw_var._parameters.weight = 0; _Sqw_var._parameters.p_interact = 0.95; _Sqw_var._parameters.norm = -1; _Sqw_var._parameters.powder_barns = 1; if("Frommhold" && strlen("Frommhold")) stracpy(_Sqw_var._parameters.quantum_correction, "Frommhold" ? "Frommhold" : "", 16384); else _Sqw_var._parameters.quantum_correction[0]='\0'; /* component Sqw=Isotropic_Sqw() AT ROTATED */ { Coords tc1, tc2; tc1 = coords_set(0,0,0); tc2 = coords_set(0,0,0); Rotation tr1; rot_set_rotation(tr1,0,0,0); rot_set_rotation(tr1, (0.0)*DEG2RAD, (0.0)*DEG2RAD, (0.0)*DEG2RAD); rot_mul(tr1, _sample_cradle_var._rotation_absolute, _Sqw_var._rotation_absolute); rot_transpose(_Source_var._rotation_absolute, tr1); rot_mul(_Sqw_var._rotation_absolute, tr1, _Sqw_var._rotation_relative); _Sqw_var._rotation_is_identity = rot_test_identity(_Sqw_var._rotation_relative); tc1 = coords_set( 0, 0, 0); rot_transpose(_sample_cradle_var._rotation_absolute, tr1); tc2 = rot_apply(tr1, tc1); _Sqw_var._position_absolute = coords_add(_sample_cradle_var._position_absolute, tc2); tc1 = coords_sub(_Source_var._position_absolute, _Sqw_var._position_absolute); _Sqw_var._position_relative = rot_apply(_Sqw_var._rotation_absolute, tc1); } /* Sqw=Isotropic_Sqw() AT ROTATED */ DEBUG_COMPONENT("Sqw", _Sqw_var._position_absolute, _Sqw_var._rotation_absolute); instrument->_position_absolute[4] = _Sqw_var._position_absolute; instrument->_position_relative[4] = _Sqw_var._position_relative; _Sqw_var._position_relative_is_zero = coords_test_zero(_Sqw_var._position_relative); instrument->counter_N[4] = instrument->counter_P[4] = instrument->counter_P2[4] = 0; instrument->counter_AbsorbProp[4]= 0; #ifdef USE_NEXUS if(nxhandle) { if ((!mcdotrace) && mcformat && strcasestr(mcformat, "NeXus")) { MPI_MASTER( mccomp_placement_type_nexus(nxhandle,"0003_Sqw", _Sqw_var._position_absolute, _Sqw_var._rotation_absolute, "Isotropic_Sqw"); mccomp_param_nexus(nxhandle,"0003_Sqw", "powder_format", "{ 0 , 0 , 0 , 0 , 0 , 0 , 0 , 0 , 0 }", "{ 0 , 0 , 0 , 0 , 0 , 0 , 0 , 0 , 0 }","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "Sqw_coh", 0, _instrument_var._parameters.sqw_coh, "char*"); mccomp_param_nexus(nxhandle,"0003_Sqw", "geometry", 0, 0, "char*"); mccomp_param_nexus(nxhandle,"0003_Sqw", "material", "NULL", "NULL", "char*"); mccomp_param_nexus(nxhandle,"0003_Sqw", "radius", "0", "0.0005","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "thickness", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "xwidth", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "yheight", "0", "0.001","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "zdepth", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "threshold", "1e-20", "1e-20","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "order", "0", "0","int"); mccomp_param_nexus(nxhandle,"0003_Sqw", "T", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "verbose", "1", "3","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "d_phi", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "concentric", "0", "0","int"); mccomp_param_nexus(nxhandle,"0003_Sqw", "rho", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "sigma_coh", "0.66524", "0.66524","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "classical", "-1", "-1","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "powder_Dd", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "powder_DW", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "powder_Vc", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "density", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "weight", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "p_interact", "-1", "0.95","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "norm", "-1", "-1","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "powder_barns", "1", "1","MCNUM"); mccomp_param_nexus(nxhandle,"0003_Sqw", "quantum_correction", "Frommhold", "Frommhold", "char*"); ); } } else { // fprintf(stderr,"NO NEXUS FILE"); } #endif return(0); } /* _Sqw_setpos */ /* component Sph_mon=PSD_monitor_4PI() SETTING, POSITION/ROTATION */ int _Sph_mon_setpos(void) { /* sets initial component parameters, position and rotation */ SIG_MESSAGE("[_Sph_mon_setpos] component Sph_mon=PSD_monitor_4PI() SETTING [PSD_monitor_4PI:0]"); stracpy(_Sph_mon_var._name, "Sph_mon", 16384); stracpy(_Sph_mon_var._type, "PSD_monitor_4PI", 16384); _Sph_mon_var._index=5; int current_setpos_index = 5; _Sph_mon_var._parameters.radius = 1; _Sph_mon_var._parameters.restore_xray = 0; _Sph_mon_var._parameters.nx = 100; _Sph_mon_var._parameters.ny = 100; if("Sphere" && strlen("Sphere")) stracpy(_Sph_mon_var._parameters.filename, "Sphere" ? "Sphere" : "", 16384); else _Sph_mon_var._parameters.filename[0]='\0'; /* component Sph_mon=PSD_monitor_4PI() AT ROTATED */ { Coords tc1, tc2; tc1 = coords_set(0,0,0); tc2 = coords_set(0,0,0); Rotation tr1; rot_set_rotation(tr1,0,0,0); rot_set_rotation(tr1, (0.0)*DEG2RAD, (0.0)*DEG2RAD, (0.0)*DEG2RAD); rot_mul(tr1, _Sqw_var._rotation_absolute, _Sph_mon_var._rotation_absolute); rot_transpose(_Sqw_var._rotation_absolute, tr1); rot_mul(_Sph_mon_var._rotation_absolute, tr1, _Sph_mon_var._rotation_relative); _Sph_mon_var._rotation_is_identity = rot_test_identity(_Sph_mon_var._rotation_relative); tc1 = coords_set( 0, 0, 0); rot_transpose(_Sqw_var._rotation_absolute, tr1); tc2 = rot_apply(tr1, tc1); _Sph_mon_var._position_absolute = coords_add(_Sqw_var._position_absolute, tc2); tc1 = coords_sub(_Sqw_var._position_absolute, _Sph_mon_var._position_absolute); _Sph_mon_var._position_relative = rot_apply(_Sph_mon_var._rotation_absolute, tc1); } /* Sph_mon=PSD_monitor_4PI() AT ROTATED */ DEBUG_COMPONENT("Sph_mon", _Sph_mon_var._position_absolute, _Sph_mon_var._rotation_absolute); instrument->_position_absolute[5] = _Sph_mon_var._position_absolute; instrument->_position_relative[5] = _Sph_mon_var._position_relative; _Sph_mon_var._position_relative_is_zero = coords_test_zero(_Sph_mon_var._position_relative); instrument->counter_N[5] = instrument->counter_P[5] = instrument->counter_P2[5] = 0; instrument->counter_AbsorbProp[5]= 0; #ifdef USE_NEXUS if(nxhandle) { if ((!mcdotrace) && mcformat && strcasestr(mcformat, "NeXus")) { MPI_MASTER( mccomp_placement_type_nexus(nxhandle,"0004_Sph_mon", _Sph_mon_var._position_absolute, _Sph_mon_var._rotation_absolute, "PSD_monitor_4PI"); mccomp_param_nexus(nxhandle,"0004_Sph_mon", "radius", "1", "1","MCNUM"); mccomp_param_nexus(nxhandle,"0004_Sph_mon", "restore_xray", "0", "0","MCNUM"); mccomp_param_nexus(nxhandle,"0004_Sph_mon", "nx", "90", "100","int"); mccomp_param_nexus(nxhandle,"0004_Sph_mon", "ny", "90", "100","int"); mccomp_param_nexus(nxhandle,"0004_Sph_mon", "filename", 0, "Sphere", "char*"); ); } } else { // fprintf(stderr,"NO NEXUS FILE"); } #endif return(0); } /* _Sph_mon_setpos */ _class_Progress_bar *class_Progress_bar_init(_class_Progress_bar *_comp ) { #define profile (_comp->_parameters.profile) #define percent (_comp->_parameters.percent) #define flag_save (_comp->_parameters.flag_save) #define minutes (_comp->_parameters.minutes) #define IntermediateCnts (_comp->_parameters.IntermediateCnts) #define StartTime (_comp->_parameters.StartTime) #define EndTime (_comp->_parameters.EndTime) #define CurrentTime (_comp->_parameters.CurrentTime) #define infostring (_comp->_parameters.infostring) SIG_MESSAGE("[_Origin_init] component Origin=Progress_bar() INITIALISE [Progress_bar:0]"); IntermediateCnts = 0; StartTime = 0; EndTime = 0; CurrentTime = 0; fprintf (stdout, "[%s] Initialize\n", instrument_name); if (percent * mcget_ncount () / 100 < 1e5) { percent = 1e5 * 100.0 / mcget_ncount (); } #ifdef OPENACC time (&StartTime); #endif #ifdef USE_MPI sprintf (infostring, "(%i MPI processes) ", mpi_node_count); #else sprintf (infostring, ""); #endif #undef profile #undef percent #undef flag_save #undef minutes #undef IntermediateCnts #undef StartTime #undef EndTime #undef CurrentTime #undef infostring return(_comp); } /* class_Progress_bar_init */ _class_Source_flat *class_Source_flat_init(_class_Source_flat *_comp ) { #define radius (_comp->_parameters.radius) #define yheight (_comp->_parameters.yheight) #define xwidth (_comp->_parameters.xwidth) #define xmin (_comp->_parameters.xmin) #define xmax (_comp->_parameters.xmax) #define dist (_comp->_parameters.dist) #define focus_xw (_comp->_parameters.focus_xw) #define focus_yh (_comp->_parameters.focus_yh) #define E0 (_comp->_parameters.E0) #define dE (_comp->_parameters.dE) #define lambda0 (_comp->_parameters.lambda0) #define dlambda (_comp->_parameters.dlambda) #define flux (_comp->_parameters.flux) #define gauss (_comp->_parameters.gauss) #define randomphase (_comp->_parameters.randomphase) #define phase (_comp->_parameters.phase) #define spectrum_file (_comp->_parameters.spectrum_file) #define pmul (_comp->_parameters.pmul) #define srcArea (_comp->_parameters.srcArea) #define square (_comp->_parameters.square) #define spectrum_T (_comp->_parameters.spectrum_T) SIG_MESSAGE("[_Source_init] component Source=Source_flat() INITIALISE [Source_flat:0]"); square = 0; srcArea = 0; /* Determine source area */ if (xmin && xmax && !xwidth) { xwidth = xmax - xmin; } if (radius && !yheight && !xwidth) { square = 0; srcArea = PI * radius * radius; } else if (yheight && xwidth) { square = 1; srcArea = xwidth * yheight; } if (srcArea <= 0) { printf ("Source_flat: %s: Source area is <= 0 !\n ERROR - Exiting\n", NAME_CURRENT_COMP); exit (-1); } if (dist <= 0 || focus_xw <= 0 || focus_yh <= 0) { printf ("Source_flat: %s: Target area unmeaningful! (negative dist / focus_xw / focus_yh)\n ERROR - Exiting\n", NAME_CURRENT_COMP); exit (-1); } if (spectrum_file && strlen (spectrum_file) > 0 && strcmp (spectrum_file, "NULL") != 0) { /*read spectrum from file*/ int status = 0; if ((status = Table_Read (&(spectrum_T), spectrum_file, 0)) == -1) { fprintf (stderr, "Source_flat(%s) Error: Could not parse file \"%s\"\n", NAME_CURRENT_COMP, spectrum_file ? spectrum_file : ""); exit (-1); } /*data is now in table spectrum_T*/ /*integrate to get total flux, assuming numbers have been corrected for measuring aperture*/ int i; double pint = 0; t_Table* T = &(spectrum_T); for (i = 0; i < spectrum_T.rows - 1; i++) { pint += ((T->data[i * T->columns + 1] + T->data[(i + 1) * T->columns + 1]) / 2.0) * fabs (T->data[(i + 1) * T->columns] - T->data[i * T->columns]); } printf ("Source_flat(%s) Integrated intensity radiated is %g pht/s\n", NAME_CURRENT_COMP, pint); if (E0) printf ("Source_flat(%s) E0!=0 -> assuming intensity spectrum is parametrized by energy [keV]\n", NAME_CURRENT_COMP); } else if (!E0 && !lambda0) { fprintf (stderr, "Source_flat(%s): Error: Must specify either wavelength or energy distribution\n", NAME_CURRENT_COMP); exit (-1); } /*calculate the X-ray weight from the flux*/ if (flux) { pmul = flux; } else { pmul = 1; } pmul *= 1.0 / ((double)mcget_ncount ()); #undef radius #undef yheight #undef xwidth #undef xmin #undef xmax #undef dist #undef focus_xw #undef focus_yh #undef E0 #undef dE #undef lambda0 #undef dlambda #undef flux #undef gauss #undef randomphase #undef phase #undef spectrum_file #undef pmul #undef srcArea #undef square #undef spectrum_T return(_comp); } /* class_Source_flat_init */ _class_Isotropic_Sqw *class_Isotropic_Sqw_init(_class_Isotropic_Sqw *_comp ) { #define powder_format (_comp->_parameters.powder_format) #define Sqw_coh (_comp->_parameters.Sqw_coh) #define geometry (_comp->_parameters.geometry) #define material (_comp->_parameters.material) #define radius (_comp->_parameters.radius) #define thickness (_comp->_parameters.thickness) #define xwidth (_comp->_parameters.xwidth) #define yheight (_comp->_parameters.yheight) #define zdepth (_comp->_parameters.zdepth) #define threshold (_comp->_parameters.threshold) #define order (_comp->_parameters.order) #define T (_comp->_parameters.T) #define verbose (_comp->_parameters.verbose) #define d_phi (_comp->_parameters.d_phi) #define concentric (_comp->_parameters.concentric) #define rho (_comp->_parameters.rho) #define sigma_coh (_comp->_parameters.sigma_coh) #define classical (_comp->_parameters.classical) #define powder_Dd (_comp->_parameters.powder_Dd) #define powder_DW (_comp->_parameters.powder_DW) #define powder_Vc (_comp->_parameters.powder_Vc) #define density (_comp->_parameters.density) #define weight (_comp->_parameters.weight) #define p_interact (_comp->_parameters.p_interact) #define norm (_comp->_parameters.norm) #define powder_barns (_comp->_parameters.powder_barns) #define quantum_correction (_comp->_parameters.quantum_correction) #define VarSqw (_comp->_parameters.VarSqw) #define offdata (_comp->_parameters.offdata) SIG_MESSAGE("[_Sqw_init] component Sqw=Isotropic_Sqw() INITIALISE [Isotropic_Sqw:0]"); int i; /* check for parameters */ int* powder_columns; powder_columns = (int*)powder_format; // also in VarSqw.powder_columns_order VarSqw.verbose_output = verbose; VarSqw.shape = -1; /* -1:no shape, 0:cyl, 1:box, 2:sphere, 3:any-shape */ if (geometry && strlen (geometry) && strcmp (geometry, "NULL") && strcmp (geometry, "0")) { #ifndef USE_OFF fprintf (stderr, "Error: You are attempting to use an OFF geometry without -DUSE_OFF. You will need to recompile with that define set!\n"); exit (-1); #else if (off_init (geometry, xwidth, yheight, zdepth, 0, &offdata)) { VarSqw.shape = 3; thickness = 0; concentric = 0; } #endif } else if (xwidth && yheight && zdepth) VarSqw.shape = 1; /* box */ else if (radius > 0 && yheight) VarSqw.shape = 0; /* cylinder */ else if (radius > 0 && !yheight) VarSqw.shape = 2; /* sphere */ if (VarSqw.shape < 0) exit (fprintf (stderr, "Isotropic_Sqw: %s: sample has invalid dimensions.\n" "ERROR Please check parameter values (xwidth, yheight, zdepth, radius).\n", NAME_CURRENT_COMP)); if (thickness) { if (radius && (radius < fabs (thickness))) { MPI_MASTER (fprintf (stderr, "Isotropic_Sqw: %s: hollow sample thickness is larger than its volume (sphere/cylinder).\n" "WARNING Please check parameter values. Using bulk sample (thickness=0).\n", NAME_CURRENT_COMP);); thickness = 0; } else if (!radius && (xwidth < 2 * fabs (thickness) || yheight < 2 * fabs (thickness) || zdepth < 2 * fabs (thickness))) { MPI_MASTER (fprintf (stderr, "Isotropic_Sqw: %s: hollow sample thickness is larger than its volume (box).\n" "WARNING Please check parameter values.\n", NAME_CURRENT_COMP);); } } MPI_MASTER (if (VarSqw.verbose_output) { switch (VarSqw.shape) { case 0: printf ("Isotropic_Sqw: %s: is a %scylinder: radius=%f thickness=%f height=%f [J Comp Phys 228 (2009) 5251]\n", NAME_CURRENT_COMP, (thickness ? "hollow " : ""), radius, fabs (thickness), yheight); break; case 1: printf ("Isotropic_Sqw: %s: is a %sbox: width=%f height=%f depth=%f \n", NAME_CURRENT_COMP, (thickness ? "hollow " : ""), xwidth, yheight, zdepth); break; case 2: printf ("Isotropic_Sqw: %s: is a %ssphere: radius=%f thickness=%f\n", NAME_CURRENT_COMP, (thickness ? "hollow " : ""), radius, fabs (thickness)); break; case 3: printf ("Isotropic_Sqw: %s: is a volume defined from file %s\n", NAME_CURRENT_COMP, geometry); } }); if (concentric && !thickness) { MPI_MASTER (printf ("Isotropic_Sqw: %s:Can not use concentric mode\n" "WARNING on non hollow shape. Ignoring.\n", NAME_CURRENT_COMP);); concentric = 0; } strncpy (VarSqw.compname, NAME_CURRENT_COMP, 256); VarSqw.T2E = (1 / 11.605); /* Kelvin to meV = 1000*KB/e */ VarSqw.sqw_threshold = (threshold > 0 ? threshold : 0); VarSqw.s_coh = sigma_coh; VarSqw.maxloop = 100; /* atempts to close triangle */ VarSqw.minevents = 100; /* minimal # of events required to get dynamical range */ VarSqw.photon_removed = 0; VarSqw.photon_enter = 0; VarSqw.photon_pmult = 0; VarSqw.photon_exit = 0; VarSqw.mat_rho = rho; VarSqw.sqw_norm = norm; VarSqw.sqw_K2E = K2E * 1e6; /* E from photon in keV, Sqw in meV */ VarSqw.mean_scatt = 0; VarSqw.psum_scatt = 0; VarSqw.single_coh = 0; VarSqw.multi = 0; VarSqw.barns = powder_barns; VarSqw.sqw_classical = classical; VarSqw.lookup_length = 100; VarSqw.mat_weight = weight; VarSqw.mat_density = density; if (quantum_correction && strlen (quantum_correction)) strncpy (VarSqw.Q_correction, quantum_correction, 256); else strncpy (VarSqw.Q_correction, "default", 256); /* PowderN compatibility members */ VarSqw.Dd = powder_Dd; VarSqw.DWfactor = powder_DW; VarSqw.Temperature = T; for (i = 0; i < 9; i++) VarSqw.powder_columns_order[i] = powder_columns[i]; VarSqw.powder_columns_order[8] = (VarSqw.powder_columns_order[0] >= 0 ? 0 : 2); /* optional ways to define rho */ if (!VarSqw.mat_rho && powder_Vc > 0) VarSqw.mat_rho = 1 / powder_Vc; /* import the data files ================================================== */ if (!Sqw_init (&VarSqw, Sqw_coh)) { MPI_MASTER (printf ("Isotropic_Sqw: %s: ERROR importing data file (Sqw_init coh=%s).\n", NAME_CURRENT_COMP, Sqw_coh);); } if (VarSqw.s_coh <= 0) VarSqw.s_coh = 0; if (VarSqw.s_coh > 0 && VarSqw.mat_rho <= 0) { MPI_MASTER (printf ("Isotropic_Sqw: %s: WARNING: Null density (V_rho). Unactivating component.\n", NAME_CURRENT_COMP);); VarSqw.s_coh = 0; } /* 100: convert from barns to fm^2 */ VarSqw.my_s = VarSqw.mat_rho * 100 * (VarSqw.s_coh > 0 ? VarSqw.s_coh : 0); MPI_MASTER (if ((VarSqw.s_coh > 0) && !VarSqw.Temperature && VarSqw.Data_coh.intensity && VarSqw.verbose_output) printf ("Isotropic_Sqw: %s: Sample temperature not defined (T=0).\n" "Warning Disabling detailed balance.\n", NAME_CURRENT_COMP); if (VarSqw.s_coh <= 0) { printf ("Isotropic_Sqw: %s: Scattering cross section is zero\n" "ERROR (sigma_coh).\n", NAME_CURRENT_COMP); }); if (d_phi) d_phi = fabs (d_phi) * DEG2RAD; if (d_phi > PI) d_phi = 0; /* V_scatt on 4*PI */ if (d_phi && order != 1) { MPI_MASTER (printf ("Isotropic_Sqw: %s: Focusing can only apply for single\n" " scattering. Setting to order=1.\n", NAME_CURRENT_COMP);); order = 1; } /* Loading material datafile for the absorption */ if (material && strlen (material) && strcmp (material, "NULL")) { int status; char** parsing; if ((status = Table_Read (&(VarSqw.mat_table), material, 0)) == -1) { fprintf (stderr, "Isotropic_Sqw: %s: Error reading material data from file %s.\n", NAME_CURRENT_COMP, material); } parsing = Table_ParseHeader (VarSqw.mat_table.header, "column_e", "column_abs", "column_inc", "column_cohinc", "column_tot", NULL); if (VarSqw.mat_table.columns == 3) { /*which column is the energy in and which holds mu*/ VarSqw.mat_mu_c_o = 1; } else { VarSqw.mat_mu_c_o = 5; } } /* request statistics */ if (VarSqw.verbose_output > 1) { Sqw_diagnosis (&VarSqw, &VarSqw.Data_coh); } Table_Free (&(VarSqw.Data_coh.Sqw)); /* end INITIALIZE */ #undef powder_format #undef Sqw_coh #undef geometry #undef material #undef radius #undef thickness #undef xwidth #undef yheight #undef zdepth #undef threshold #undef order #undef T #undef verbose #undef d_phi #undef concentric #undef rho #undef sigma_coh #undef classical #undef powder_Dd #undef powder_DW #undef powder_Vc #undef density #undef weight #undef p_interact #undef norm #undef powder_barns #undef quantum_correction #undef VarSqw #undef offdata return(_comp); } /* class_Isotropic_Sqw_init */ _class_PSD_monitor_4PI *class_PSD_monitor_4PI_init(_class_PSD_monitor_4PI *_comp ) { #define radius (_comp->_parameters.radius) #define restore_xray (_comp->_parameters.restore_xray) #define nx (_comp->_parameters.nx) #define ny (_comp->_parameters.ny) #define filename (_comp->_parameters.filename) #define PSD_N (_comp->_parameters.PSD_N) #define PSD_p (_comp->_parameters.PSD_p) #define PSD_p2 (_comp->_parameters.PSD_p2) SIG_MESSAGE("[_Sph_mon_init] component Sph_mon=PSD_monitor_4PI() INITIALISE [PSD_monitor_4PI:0]"); int i, j; PSD_N = create_darr2d (nx, ny); PSD_p = create_darr2d (nx, ny); PSD_p2 = create_darr2d (nx, ny); // Use instance name for monitor output if no input was given if (!strcmp (filename, "\0")) sprintf (filename, "%s", NAME_CURRENT_COMP); #undef radius #undef restore_xray #undef nx #undef ny #undef filename #undef PSD_N #undef PSD_p #undef PSD_p2 return(_comp); } /* class_PSD_monitor_4PI_init */ int init(void) { /* called by mccode_main for Test_Sqw:INITIALISE */ DEBUG_INSTR(); // Initialise rng srandom(_hash(mcseed-1)); /* code_main/parseoptions/readparams sets instrument parameters value */ stracpy(instrument->_name, "Test_Sqw", 256); _Origin_setpos(); /* type Progress_bar */ _Source_setpos(); /* type Source_flat */ _sample_cradle_setpos(); /* type Arm */ _Sqw_setpos(); /* type Isotropic_Sqw */ _Sph_mon_setpos(); /* type PSD_monitor_4PI */ /* call iteratively all components INITIALISE */ class_Progress_bar_init(&_Origin_var); class_Source_flat_init(&_Source_var); class_Isotropic_Sqw_init(&_Sqw_var); class_PSD_monitor_4PI_init(&_Sph_mon_var); if (mcdotrace) display(); DEBUG_INSTR_END(); #ifdef OPENACC #include #pragma acc update device(_Origin_var) #pragma acc update device(_Source_var) #pragma acc update device(_sample_cradle_var) #pragma acc update device(_Sqw_var) #pragma acc update device(_Sph_mon_var) #pragma acc update device(_instrument_var) #endif return(0); } /* init */ /******************************************************************************* * components TRACE *******************************************************************************/ #define x (_particle->x) #define y (_particle->y) #define z (_particle->z) #define kx (_particle->kx) #define ky (_particle->ky) #define kz (_particle->kz) #define phi (_particle->phi) #define t (_particle->t) #define Ex (_particle->Ex) #define Ey (_particle->Ey) #define Ez (_particle->Ez) #define p (_particle->p) #define allow_backprop (_particle->allow_backprop) #define _mctmp_a (_particle->_mctmp_a) #define _mctmp_b (_particle->_mctmp_b) #define _mctmp_c (_particle->_mctmp_c) /* if on GPU, globally nullify sprintf,fprintf,printfs */ /* (Similar defines are available in each comp trace but */ /* those are not enough to handle external libs etc. ) */ #ifdef OPENACC #define fprintf(stderr,...) printf(__VA_ARGS__) #define sprintf(string,...) printf(__VA_ARGS__) #define exit(...) noprintf() #define strcmp(a,b) str_comp(a,b) #define strlen(a) str_len(a) #endif #define SCATTERED (_particle->_scattered) #define RESTORE (_particle->_restore) #define RESTORE_XRAY(_index, ...) _particle->_restore = _index; #define ABSORB0 do { DEBUG_STATE(); DEBUG_ABSORB(); ABSORBED++; return; } while(0) #define ABSORBED (_particle->_absorbed) #define mcget_run_num() _particle->_uid #define ABSORB ABSORB0 #pragma acc routine void class_Progress_bar_trace(_class_Progress_bar *_comp , _class_particle *_particle) { ABSORBED=SCATTERED=RESTORE=0; #define profile (_comp->_parameters.profile) #define percent (_comp->_parameters.percent) #define flag_save (_comp->_parameters.flag_save) #define minutes (_comp->_parameters.minutes) #define IntermediateCnts (_comp->_parameters.IntermediateCnts) #define StartTime (_comp->_parameters.StartTime) #define EndTime (_comp->_parameters.EndTime) #define CurrentTime (_comp->_parameters.CurrentTime) #define infostring (_comp->_parameters.infostring) SIG_MESSAGE("[_Origin_trace] component Origin=Progress_bar() TRACE [Progress_bar:0]"); #ifndef OPENACC double ncount; ncount = mcget_run_num (); if (!StartTime) { time (&StartTime); /* compute starting time */ IntermediateCnts = 1e3; } time_t NowTime; time (&NowTime); /* compute initial estimate of computation duration */ if (!EndTime && ncount >= IntermediateCnts) { CurrentTime = NowTime; if (difftime (NowTime, StartTime) > 10 && ncount) { /* wait 10 sec before writing ETA */ EndTime = StartTime + (time_t)(difftime (NowTime, StartTime) * (double)mcget_ncount () / ncount); IntermediateCnts = 0; MPI_MASTER (fprintf (stdout, "\nTrace ETA "); fprintf (stdout, "%s", infostring); if (difftime (EndTime, StartTime) < 60.0) fprintf (stdout, "%g [s] %% ", difftime (EndTime, StartTime)); else if (difftime (EndTime, StartTime) > 3600.0) fprintf (stdout, "%g [h] %% ", difftime (EndTime, StartTime) / 3600.0); else fprintf (stdout, "%g [min] ", difftime (EndTime, StartTime) / 60.0); fprintf (stdout, "\n");); } else IntermediateCnts += 1e3; fflush (stdout); } /* display percentage when percent or minutes have reached step */ if (EndTime && mcget_ncount () && ((minutes && difftime (NowTime, CurrentTime) > minutes * 60) || (percent && !minutes && ncount >= IntermediateCnts))) { MPI_MASTER (fprintf (stdout, "%llu %%\n", (unsigned long long)(ncount * 100.0 / mcget_ncount ())); fflush (stdout);); CurrentTime = NowTime; IntermediateCnts = ncount + percent * mcget_ncount () / 100; /* check that next intermediate ncount check is a multiple of the desired percentage */ IntermediateCnts = floor (IntermediateCnts * 100 / percent / mcget_ncount ()) * percent * mcget_ncount () / 100; /* raise flag to indicate that we did something */ SCATTER; if (flag_save) save (NULL); } #endif #ifndef NOABSORB_INF_NAN /* Check for nan or inf particle parms */ if(isnan(p + t + kx + ky + kz + x + y + z + phi)) ABSORB; if(isinf(fabs(p) + fabs(t) + fabs(kx) + fabs(ky) + fabs(kz) + fabs(x) + fabs(y) + fabs(z) + fabs(phi))) ABSORB; #else if(isnan(p) || isinf(p)) printf("NAN or INF found in p, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(t) || isinf(t)) printf("NAN or INF found in t, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(phi) || isinf(phi)) printf("NAN or INF found in phi, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(kx) || isinf(kx)) printf("NAN or INF found in kx, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(ky) || isinf(ky)) printf("NAN or INF found in ky, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(kz) || isinf(kz)) printf("NAN or INF found in kz, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(x) || isinf(x)) printf("NAN or INF found in x, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(y) || isinf(y)) printf("NAN or INF found in y, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(z) || isinf(z)) printf("NAN or INF found in z, %s (particle %lld)\n",_comp->_name,_particle->_uid); #endif #undef profile #undef percent #undef flag_save #undef minutes #undef IntermediateCnts #undef StartTime #undef EndTime #undef CurrentTime #undef infostring return; } /* class_Progress_bar_trace */ #pragma acc routine void class_Source_flat_trace(_class_Source_flat *_comp , _class_particle *_particle) { ABSORBED=SCATTERED=RESTORE=0; #define radius (_comp->_parameters.radius) #define yheight (_comp->_parameters.yheight) #define xwidth (_comp->_parameters.xwidth) #define xmin (_comp->_parameters.xmin) #define xmax (_comp->_parameters.xmax) #define dist (_comp->_parameters.dist) #define focus_xw (_comp->_parameters.focus_xw) #define focus_yh (_comp->_parameters.focus_yh) #define E0 (_comp->_parameters.E0) #define dE (_comp->_parameters.dE) #define lambda0 (_comp->_parameters.lambda0) #define dlambda (_comp->_parameters.dlambda) #define flux (_comp->_parameters.flux) #define gauss (_comp->_parameters.gauss) #define randomphase (_comp->_parameters.randomphase) #define phase (_comp->_parameters.phase) #define spectrum_file (_comp->_parameters.spectrum_file) #define pmul (_comp->_parameters.pmul) #define srcArea (_comp->_parameters.srcArea) #define square (_comp->_parameters.square) #define spectrum_T (_comp->_parameters.spectrum_T) SIG_MESSAGE("[_Source_trace] component Source=Source_flat() TRACE [Source_flat:0]"); double chi, e, k, l, r, xf, yf, rf, dx, dy, pdir; phi = 0; z = 0; if (square == 1) { if (xmin && xmax) { x = xmin + xwidth * rand01 (); } else { x = xwidth * (rand01 () - 0.5); } y = yheight * (rand01 () - 0.5); } else { chi = 2 * PI * rand01 (); /* Choose point on source */ r = sqrt (rand01 ()) * radius; /* with uniform distribution. */ x = r * cos (chi); y = r * sin (chi); } randvec_target_rect_real (&xf, &yf, &rf, &pdir, 0, 0, dist, focus_xw, focus_yh, ROT_A_CURRENT_COMP, x, y, z, 2); dx = xf - x; dy = yf - y; rf = sqrt (dx * dx + dy * dy + dist * dist); /*pdir contains the unnormalized solid angle weighting */ p = pmul * pdir / (4 * M_PI); /* Initial k-norm fallback-value */ k = 0; if (spectrum_file && strlen (spectrum_file) && strcmp (spectrum_file, "NULL") != 0) { double pp = 0; // while (pp<=0){ l = spectrum_T.data[0] + (spectrum_T.data[(spectrum_T.rows - 1) * spectrum_T.columns] - spectrum_T.data[0]) * rand01 (); pp = Table_Value (spectrum_T, l, 1); //} p *= pp; /*if E0!=0 the tabled value is assumed to be energy in keV*/ if (E0 != 0) { k = E2K * l; } else { k = (2 * M_PI / l); } } else if (E0) { if (!dE) { e = E0; } else if (gauss) { e = E0 + dE * randnorm (); } else { e = randpm1 () * dE + E0; } k = E2K * e; } else if (lambda0) { if (!dlambda) { l = lambda0; } else if (gauss) { l = lambda0 + dlambda * randnorm (); } else { l = randpm1 () * dlambda * 0.5 + lambda0; } k = (2 * M_PI / l); } ky = k * dy / rf; kx = k * dx / rf; kz = k * dist / rf; /*randomly pick phase or set to something real*/ if (randomphase) { phi = rand01 () * 2 * M_PI; } else { phi = phase; } /*set polarization vector*/ Ex = 0; Ey = 0; Ez = 0; #ifndef NOABSORB_INF_NAN /* Check for nan or inf particle parms */ if(isnan(p + t + kx + ky + kz + x + y + z + phi)) ABSORB; if(isinf(fabs(p) + fabs(t) + fabs(kx) + fabs(ky) + fabs(kz) + fabs(x) + fabs(y) + fabs(z) + fabs(phi))) ABSORB; #else if(isnan(p) || isinf(p)) printf("NAN or INF found in p, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(t) || isinf(t)) printf("NAN or INF found in t, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(phi) || isinf(phi)) printf("NAN or INF found in phi, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(kx) || isinf(kx)) printf("NAN or INF found in kx, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(ky) || isinf(ky)) printf("NAN or INF found in ky, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(kz) || isinf(kz)) printf("NAN or INF found in kz, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(x) || isinf(x)) printf("NAN or INF found in x, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(y) || isinf(y)) printf("NAN or INF found in y, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(z) || isinf(z)) printf("NAN or INF found in z, %s (particle %lld)\n",_comp->_name,_particle->_uid); #endif #undef radius #undef yheight #undef xwidth #undef xmin #undef xmax #undef dist #undef focus_xw #undef focus_yh #undef E0 #undef dE #undef lambda0 #undef dlambda #undef flux #undef gauss #undef randomphase #undef phase #undef spectrum_file #undef pmul #undef srcArea #undef square #undef spectrum_T return; } /* class_Source_flat_trace */ #pragma acc routine void class_Isotropic_Sqw_trace(_class_Isotropic_Sqw *_comp , _class_particle *_particle) { ABSORBED=SCATTERED=RESTORE=0; #define powder_format (_comp->_parameters.powder_format) #define Sqw_coh (_comp->_parameters.Sqw_coh) #define geometry (_comp->_parameters.geometry) #define material (_comp->_parameters.material) #define radius (_comp->_parameters.radius) #define thickness (_comp->_parameters.thickness) #define xwidth (_comp->_parameters.xwidth) #define yheight (_comp->_parameters.yheight) #define zdepth (_comp->_parameters.zdepth) #define threshold (_comp->_parameters.threshold) #define order (_comp->_parameters.order) #define T (_comp->_parameters.T) #define verbose (_comp->_parameters.verbose) #define d_phi (_comp->_parameters.d_phi) #define concentric (_comp->_parameters.concentric) #define rho (_comp->_parameters.rho) #define sigma_coh (_comp->_parameters.sigma_coh) #define classical (_comp->_parameters.classical) #define powder_Dd (_comp->_parameters.powder_Dd) #define powder_DW (_comp->_parameters.powder_DW) #define powder_Vc (_comp->_parameters.powder_Vc) #define density (_comp->_parameters.density) #define weight (_comp->_parameters.weight) #define p_interact (_comp->_parameters.p_interact) #define norm (_comp->_parameters.norm) #define powder_barns (_comp->_parameters.powder_barns) #define quantum_correction (_comp->_parameters.quantum_correction) #define VarSqw (_comp->_parameters.VarSqw) #define offdata (_comp->_parameters.offdata) SIG_MESSAGE("[_Sqw_trace] component Sqw=Isotropic_Sqw() TRACE [Isotropic_Sqw:0]"); int intersect = 0; /* flag to continue/stop */ double l0, l1, l2, l3; /* times for intersections */ double dl0, dl1, dl2, dl; /* time intervals */ double k = 0, Ei = 0; double d_path; /* total path length for straight trajectory */ double ws, p_scatt; /* probability for scattering/absorption and for */ /* interaction along d_path */ double tmp_rand; /* temporary var */ double ratio_w = 0, ratio_q = 0; /* variables for bilinear interpolation */ double q11, q21, q22, q12; double omega = 0; /* energy transfer */ double q = 0; /* wavevector transfer */ long index_w; /* energy index for table look-up SW */ long index_q; /* Q index for table look-up P(Q|w) */ double theta = 0, costheta = 0; /* for the choice of kf direction */ double u1x, u1y, u1z; double u2x, u2y, u2z; double u0x, u0y, u0z; int index_counter; int flag = 0; int flag_concentric = 0; int flag_ishollow = 0; double solid_angle = 0; double my_t = 0, my_a = 0; double p_mult = 1; double mc_trans, p_trans, mc_scatt; double coh = 0; struct Sqw_Data_struct Data_sqw; double d_phi_thread = d_phi; char type; double ki_x, ki_y, ki_z, ki; double kf_x, kf_y, kf_z, kf; /* Store Initial photon state */ ki_x = kx; ki_y = ky; ki_z = kz; ki = sqrt (kx * kx + ky * ky + kz * kz); type = '\0'; #ifdef OPENACC #ifdef USE_OFF off_struct thread_offdata = offdata; #endif #else #define thread_offdata offdata #endif do { /* Main interaction loop. Ends with intersect=0 */ /* Intersection photon trajectory / sample (sample surface) */ if (VarSqw.s_coh > 0) { if (thickness >= 0) { if (VarSqw.shape == 0) intersect = cylinder_intersect (&l0, &l3, x, y, z, kx, ky, kz, radius, yheight); else if (VarSqw.shape == 1) intersect = box_intersect (&l0, &l3, x, y, z, kx, ky, kz, xwidth, yheight, zdepth); else if (VarSqw.shape == 2) intersect = sphere_intersect (&l0, &l3, x, y, z, kx, ky, kz, radius); #ifdef USE_OFF else if (VarSqw.shape == 3) intersect = off_x_intersect (&l0, &l3, NULL, NULL, x, y, z, kx, ky, kz, thread_offdata); #endif } else { if (VarSqw.shape == 0) intersect = cylinder_intersect (&l0, &l3, x, y, z, kx, ky, kz, radius - thickness, yheight - 2 * thickness > 0 ? yheight - 2 * thickness : yheight); else if (VarSqw.shape == 1) intersect = box_intersect (&l0, &l3, x, y, z, kx, ky, kz, xwidth - 2 * thickness > 0 ? xwidth - 2 * thickness : xwidth, yheight - 2 * thickness > 0 ? yheight - 2 * thickness : yheight, zdepth - 2 * thickness > 0 ? zdepth - 2 * thickness : zdepth); else if (VarSqw.shape == 2) intersect = sphere_intersect (&l0, &l3, x, y, z, kx, ky, kz, radius - thickness); #ifdef USE_OFF else if (VarSqw.shape == 3) intersect = off_x_intersect (&l0, &l3, NULL, NULL, x, y, z, kx, ky, kz, thread_offdata); #endif } } else intersect = 0; /* Computing the intermediate lengths */ if (intersect) { flag_ishollow = 0; if (thickness > 0) { if (VarSqw.shape == 0 && cylinder_intersect (&l1, &l2, x, y, z, kx, ky, kz, radius - thickness, yheight - 2 * thickness > 0 ? yheight - 2 * thickness : yheight)) flag_ishollow = 1; else if (VarSqw.shape == 2 && sphere_intersect (&l1, &l2, x, y, z, kx, ky, kz, radius - thickness)) flag_ishollow = 1; else if (VarSqw.shape == 1 && box_intersect (&l1, &l2, x, y, z, kx, ky, kz, xwidth - 2 * thickness > 0 ? xwidth - 2 * thickness : xwidth, yheight - 2 * thickness > 0 ? yheight - 2 * thickness : yheight, zdepth - 2 * thickness > 0 ? zdepth - 2 * thickness : zdepth)) flag_ishollow = 1; } else if (thickness < 0) { if (VarSqw.shape == 0 && cylinder_intersect (&l1, &l2, x, y, z, kx, ky, kz, radius, yheight)) flag_ishollow = 1; else if (VarSqw.shape == 2 && sphere_intersect (&l1, &l2, x, y, z, kx, ky, kz, radius)) flag_ishollow = 1; else if (VarSqw.shape == 1 && box_intersect (&l1, &l2, x, y, z, kx, ky, kz, xwidth, yheight, zdepth)) flag_ishollow = 1; } if (!flag_ishollow) l1 = l2 = l3; /* no empty space inside */ } else break; /* photon does not hit sample: transmitted */ if (intersect) { /* the photon hits the sample */ if (l0 > 0) { /* we are before the sample */ PROP_DL (l0); /* propagates photon to the entry of the sample */ } else if (l1 > 0 && l1 > l0) { /* we are inside first part of the sample */ /* no propagation, stay inside */ } else if (l2 > 0 && l2 > l1) { /* we are in the hole */ PROP_DL (l2); /* propagate to inner surface of 2nd part of sample */ } else if (l3 > 0 && l3 > l2) { /* we are in the 2nd part of sample */ /* no propagation, stay inside */ } dl0 = l1 - (l0 > 0 ? l0 : 0); /* Time in first part of hollow/cylinder/box */ dl1 = l2 - (l1 > 0 ? l1 : 0); /* Time in hole */ dl2 = l3 - (l2 > 0 ? l2 : 0); /* Time in 2nd part of hollow cylinder */ if (dl0 < 0) dl0 = 0; if (dl1 < 0) dl1 = 0; if (dl2 < 0) dl2 = 0; /* initialize concentric mode */ if (concentric && !flag_concentric && l0 >= 0 && VarSqw.shape == 0 && thickness) { flag_concentric = 1; } if (flag_concentric == 1) { dl1 = dl2 = 0; /* force exit when reaching hole/2nd part */ } if (!dl0 && !dl2) { intersect = 0; /* the sample was passed entirely */ break; } VarSqw.photon_enter++; p_mult = 1; k = sqrt (kx * kx + ky * ky + kz * kz); if (!ki) ki = k; /* check for scattering event */ /* absorption cross-section, energy is in keV */ my_a = Table_Value (VarSqw.mat_table, k * K2E, VarSqw.mat_mu_c_o); /* compute total scattering X section */ /* \int q S(q) dq /2 /ki^2 sigma OR bare Xsection*/ /* contains the 4*PI*kf/ki factor */ coh = VarSqw.s_coh; if (k && VarSqw.s_coh > 0 && VarSqw.Data_coh.intensity) { double Ei = VarSqw.sqw_K2E * k; double index_Ei = Ei / (VarSqw.Data_coh.Ei_max / VarSqw.Data_coh.iqSq_length); coh = Table_Value2d (VarSqw.Data_coh.iqSq, index_Ei, 0); } if (coh < 0) coh = 0; VarSqw.my_s = (VarSqw.mat_rho * 100 * coh); my_t = my_a + VarSqw.my_s; /* total scattering Xsect */ if (my_t <= 0) { if (VarSqw.photon_removed < VarSqw.maxloop) printf ("Isotropic_Sqw: %s: ERROR: Null total cross section %g. Removing event.\n", NAME_CURRENT_COMP, my_t); VarSqw.photon_removed++; ABSORB; /* should never occur */ } else if (VarSqw.my_s <= 0) { if (VarSqw.verbose_output > 1 && VarSqw.photon_removed < VarSqw.maxloop) printf ("Isotropic_Sqw: %s: Warning: Null scattering cross section %g. Ignoring.\n", NAME_CURRENT_COMP, VarSqw.my_s); VarSqw.my_s = 0; } /* Proba of scattering vs absorption (integrating along the whole trajectory) */ ws = VarSqw.my_s / my_t; /* (coh)/(coh+abs) */ d_path = (dl0 + dl2); /* total path lenght in sample */ /* Proba of transmission/interaction along length d_path */ p_trans = exp (-my_t * d_path); p_scatt = 1 - p_trans; /* portion of beam which scatters */ flag = 0; /* flag used for propagation to exit point before ending */ /* are we next to the exit ? probably no scattering (avoid rounding errors) */ if (VarSqw.my_s * d_path <= 4e-7) { flag = 1; /* No interaction before the exit */ } /* force a given fraction of the beam to scatter */ if (p_interact > 0 && p_interact <= 1) { /* we force a portion of the beam to interact */ /* This is used to improve statistics on single scattering (and multiple) */ if (!SCATTERED) mc_trans = 1 - p_interact; else mc_trans = 1 - p_interact / (4 * SCATTERED + 1); /* reduce effect on multi scatt */ } else { mc_trans = p_trans; /* 1 - p_scatt */ } mc_scatt = 1 - mc_trans; /* portion of beam to scatter (or force to) */ if (mc_scatt <= 0 || mc_scatt > 1) flag = 1; /* MC choice: Interaction or transmission ? */ if (!flag && mc_scatt > 0 && (mc_scatt >= 1 || rand01 () < mc_scatt)) { /* Interaction photon/sample */ p_mult *= ws; /* Update weight ; account for absorption and retain scattered fraction */ /* we have chosen portion mc_scatt of beam instead of p_scatt, so we compensate */ if (!mc_scatt) ABSORB; p_mult *= fabs (p_scatt / mc_scatt); /* lower than 1 */ } else { flag = 1; /* Transmission : no interaction photon/sample */ if (!type) type = 't'; if (!mc_trans) ABSORB; p_mult *= fabs (p_trans / mc_trans); /* attenuate beam by portion which is scattered (and left along) */ } if (flag) { /* propagate to exit of sample and finish */ intersect = 0; p *= p_mult; /* apply absorption correction */ PROP_DL (dl0 + dl2); break; /* exit main multi scatt while loop */ } } /* end if intersect the photon hits the sample */ else break; if (intersect) { /* scattering event */ double kf = 0, kf1, kf2; /* mean scattering probability and absorption fraction */ VarSqw.mean_scatt += (1 - exp (-VarSqw.my_s * d_path)) * p; VarSqw.psum_scatt += p; /* Decaying exponential distribution of the path length before scattering */ /* Select a point at which to scatter the photon, taking secondary extinction into account. */ if (my_t * d_path < 1e-6) /* For very weak scattering, use simple uniform sampling of scattering point to avoid rounding errors. */ dl = rand0max (d_path); /* length */ else dl = -log (1 - rand0max ((1 - exp (-my_t * d_path)))) / my_t; /* length */ /* If t0 is in hole, propagate to next part of the hollow cylinder */ if (dl1 > 0 && dl0 > 0 && dl > dl0) dl += dl1; /* photon propagation to the scattering point */ PROP_DL (dl); flag = 0; if (VarSqw.s_coh > 0) { if (VarSqw.Data_coh.intensity) { /* CASE2: coherent case */ Data_sqw = VarSqw.Data_coh; if (!type) type = 'c'; flag = 1; } } if (flag) { /* true when S(q,w) table exists (Data_sqw) */ double alpha = 0, alpha0; /* give us a limited number of tries for scattering: choose W then Q */ for (index_counter = VarSqw.maxloop; index_counter > 0; index_counter--) { /* MC choice: energy transfer w=Ei-Ef in the S(w) = SW */ omega = 0; tmp_rand = rand01 (); /* energy index for rand > cumul SW */ index_w = Sqw_search_SW (Data_sqw, tmp_rand); VarSqw.rw = (double)index_w; if (index_w >= 0 && &(Data_sqw.SW[index_w]) != NULL) { if (Data_sqw.w_bins > 1) { double w1, w2; if (index_w > 0) { /* interpolate linearly energy */ ratio_w = (tmp_rand - Data_sqw.SW[index_w - 1].cumul_proba) / (Data_sqw.SW[index_w].cumul_proba - Data_sqw.SW[index_w - 1].cumul_proba); /* ratio_w=0 omega[index_w-1], ratio=1 omega[index] */ w1 = Data_sqw.SW[index_w - 1].omega; w2 = Data_sqw.SW[index_w].omega; } else { /* index_w = 0 interpolate to 0 energy */ /* ratio_w=0 omega=0, ratio=1 omega[index] */ w1 = Data_sqw.SW[index_w].omega; w2 = Data_sqw.SW[index_w + 1].omega; if (!w2 && index_w + 1 < Data_sqw.w_bins) w2 = Data_sqw.SW[index_w + 1].omega; if (Data_sqw.w_bins && Data_sqw.SW[index_w].cumul_proba) { ratio_w = tmp_rand / Data_sqw.SW[index_w].cumul_proba; } else ratio_w = 0; } if (ratio_w < 0) ratio_w = 0; else if (ratio_w > 1) ratio_w = 1; omega = (1 - ratio_w) * w1 + ratio_w * w2; } else { ratio_w = 0; omega = Data_sqw.SW[index_w].omega; } } else { if (VarSqw.verbose_output >= 3 && VarSqw.photon_removed < VarSqw.maxloop) printf ("Isotropic_Sqw: %s: Warning: No suitable w transfer for index_w=%li.\n", NAME_CURRENT_COMP, index_w); continue; /* no W value: try again with an other energy transfer */ } /* MC choice: momentum transfer Q in P(Q|w) */ tmp_rand = rand01 (); /* momentum index for rand > cumul SQ|W */ index_q = Sqw_search_Q_proba_per_w (Data_sqw, tmp_rand, index_w); VarSqw.rq = (double)index_q; if (index_q >= 0 && &(Data_sqw.SQW[index_w]) != NULL) { if (Data_sqw.q_bins > 1 && index_q > 0) { if (index_w > 0 && Data_sqw.w_bins > 1) { /* bilinear interpolation on - side: index_w > 0, index_q > 0 */ ratio_q = (tmp_rand - Data_sqw.SQW[index_w][index_q - 1].cumul_proba) / (Data_sqw.SQW[index_w][index_q].cumul_proba - Data_sqw.SQW[index_w][index_q - 1].cumul_proba); q22 = Data_sqw.SQW[index_w][index_q].Q; q11 = Data_sqw.SQW[index_w - 1][index_q - 1].Q; q21 = Data_sqw.SQW[index_w][index_q - 1].Q; q12 = Data_sqw.SQW[index_w - 1][index_q].Q; if (ratio_q < 0) ratio_q = 0; else if (ratio_q > 1) ratio_q = 1; q = (1 - ratio_w) * (1 - ratio_q) * q11 + ratio_w * (1 - ratio_q) * q21 + ratio_w * ratio_q * q22 + (1 - ratio_w) * ratio_q * q12; } else { /* bilinear interpolation on + side: index_w=0, index_q > 0 */ ratio_q = (tmp_rand - Data_sqw.SQW[index_w][index_q - 1].cumul_proba) / (Data_sqw.SQW[index_w][index_q].cumul_proba - Data_sqw.SQW[index_w][index_q - 1].cumul_proba); q11 = Data_sqw.SQW[index_w][index_q - 1].Q; q12 = Data_sqw.SQW[index_w][index_q].Q; if (ratio_q < 0) ratio_q = 0; else if (ratio_q > 1) ratio_q = 1; if (index_w < Data_sqw.w_bins - 1 && Data_sqw.w_bins > 1) { q22 = Data_sqw.SQW[index_w + 1][index_q].Q; q21 = Data_sqw.SQW[index_w + 1][index_q - 1].Q; q = (1 - ratio_w) * (1 - ratio_q) * q11 + ratio_w * (1 - ratio_q) * q21 + ratio_w * ratio_q * q22 + (1 - ratio_w) * ratio_q * q12; } else { q = (1 - ratio_q) * q11 + ratio_q * q12; } } } else { q = Data_sqw.SQW[index_w][index_q].Q; } } else { if (VarSqw.verbose_output >= 3 && VarSqw.photon_removed < VarSqw.maxloop) printf ("Isotropic_Sqw: %s: Warning: No suitable q transfer for w=%g.\n", NAME_CURRENT_COMP, omega); VarSqw.photon_removed++; continue; /* no Q value for this w choice */ } /* Search for length of final wave vector kf */ /* photons: hbar*w = E2K*ki- E2K*kf -> kf = k - omega*E2K */ kf = k - omega / VarSqw.sqw_K2E; /* Search of the direction of kf such that : q = ki - kf */ /* cos theta = (ki2+kf2-q2)/(2ki kf) */ costheta = (k * k + kf * kf - q * q) / (2 * kf * k); /* this is cos(theta) */ if (-1 < costheta && costheta < 1) { break; /* satisfies q momentum conservation */ } /* else continue; */ /* exit for loop on success */ } /* end for index_counter */ if (!index_counter) { /* for loop ended: failure for scattering */ intersect = 0; /* Could not scatter: finish multiple scattering loop */ if (VarSqw.verbose_output >= 2 && VarSqw.photon_removed < VarSqw.maxloop) printf ("Isotropic_Sqw: %s: Warning: No scattering [q,w] conditions\n" " last try (%i): type=%c w=%g q=%g cos(theta)=%g k=%g\n", NAME_CURRENT_COMP, VarSqw.maxloop, (type ? type : '-'), omega, q, costheta, k); VarSqw.photon_removed++; if (order && SCATTERED != order) ABSORB; break; /* finish multiple scattering loop */ } /* scattering angle from ki to DS cone */ theta = acos (costheta); /* Choose point on Debye-Scherrer cone */ if (order == 1 && d_phi_thread) { /* relate height of detector to the height on DS cone */ double cone_focus; cone_focus = sin (d_phi_thread / 2) / sin (theta); /* If full Debye-Scherrer cone is within d_phi_thread, don't focus */ if (cone_focus < -1 || cone_focus > 1) d_phi_thread = 0; /* Otherwise, determine alpha to rotate from scattering plane into d_phi_thread focusing area*/ else alpha = 2 * asin (cone_focus); if (d_phi_thread) p_mult *= alpha / PI; } if (d_phi_thread) { /* Focusing */ alpha = fabs (alpha); /* Trick to get scattering for pos/neg theta's */ alpha0 = 2 * rand01 () * alpha; if (alpha0 > alpha) { alpha0 = PI + (alpha0 - 1.5 * alpha); } else { alpha0 = alpha0 - 0.5 * alpha; } } else alpha0 = PI * randpm1 (); /* now find a nearly vertical rotation axis (u1) : * Either * (v along Z) x (X axis) -> nearly Y axis * Or * (v along X) x (Z axis) -> nearly Y axis */ if (fabs (scalar_prod (1, 0, 0, kx / k, ky / k, kz / k)) < fabs (scalar_prod (0, 0, 1, kx / k, ky / k, kz / k))) { u1x = 1; u1y = u1z = 0; } else { u1x = u1y = 0; u1z = 1; } vec_prod (u2x, u2y, u2z, kx, ky, kz, u1x, u1y, u1z); /* handle case where v and aim are parallel */ if (!u2x && !u2y && !u2z) { u2x = u2z = 0; u2y = 1; } /* u1 = rotate 'v' by theta around u2: DS scattering angle, nearly in horz plane */ rotate (u1x, u1y, u1z, kx, ky, kz, theta, u2x, u2y, u2z); /* u0 = rotate u1 by alpha0 around 'v' (Debye-Scherrer cone) */ rotate (u0x, u0y, u0z, u1x, u1y, u1z, alpha0, kx, ky, kz); NORM (u0x, u0y, u0z); kx = u0x * kf; ky = u0y * kf; kz = u0z * kf; SCATTER; k = kf; /* for next iteration */ } /* end if (flag) */ VarSqw.photon_exit++; p *= p_mult; if (p_mult > 1) VarSqw.photon_pmult++; /* test for a given multiple order */ if (order && SCATTERED >= order) { intersect = 0; /* reached required number of SCATTERing */ break; /* finish multiple scattering loop */ } } /* end if (intersect) scattering event */ } while (intersect); /* end do (intersect) (multiple scattering loop) */ /* Store Final photon state */ kf_x = kx; kf_y = ky; kf_z = kz; kf = k; VarSqw.theta = theta; if (SCATTERED) { if (SCATTERED == 1) { VarSqw.single_coh += p; VarSqw.dq = sqrt ((kf_x - ki_x) * (kf_x - ki_x) + (kf_y - ki_y) * (kf_y - ki_y) + (kf_z - ki_z) * (kf_z - ki_z)); VarSqw.dw = VarSqw.sqw_K2E * (kf - ki); } else VarSqw.multi += p; } else VarSqw.dq = VarSqw.dw = 0; /* end TRACE */ #ifndef NOABSORB_INF_NAN /* Check for nan or inf particle parms */ if(isnan(p + t + kx + ky + kz + x + y + z + phi)) ABSORB; if(isinf(fabs(p) + fabs(t) + fabs(kx) + fabs(ky) + fabs(kz) + fabs(x) + fabs(y) + fabs(z) + fabs(phi))) ABSORB; #else if(isnan(p) || isinf(p)) printf("NAN or INF found in p, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(t) || isinf(t)) printf("NAN or INF found in t, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(phi) || isinf(phi)) printf("NAN or INF found in phi, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(kx) || isinf(kx)) printf("NAN or INF found in kx, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(ky) || isinf(ky)) printf("NAN or INF found in ky, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(kz) || isinf(kz)) printf("NAN or INF found in kz, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(x) || isinf(x)) printf("NAN or INF found in x, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(y) || isinf(y)) printf("NAN or INF found in y, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(z) || isinf(z)) printf("NAN or INF found in z, %s (particle %lld)\n",_comp->_name,_particle->_uid); #endif if (_comp->_index == 4) { // EXTEND 'Sqw' if (!SCATTERED) ABSORB; } #undef powder_format #undef Sqw_coh #undef geometry #undef material #undef radius #undef thickness #undef xwidth #undef yheight #undef zdepth #undef threshold #undef order #undef T #undef verbose #undef d_phi #undef concentric #undef rho #undef sigma_coh #undef classical #undef powder_Dd #undef powder_DW #undef powder_Vc #undef density #undef weight #undef p_interact #undef norm #undef powder_barns #undef quantum_correction #undef VarSqw #undef offdata return; } /* class_Isotropic_Sqw_trace */ #pragma acc routine void class_PSD_monitor_4PI_trace(_class_PSD_monitor_4PI *_comp , _class_particle *_particle) { ABSORBED=SCATTERED=RESTORE=0; #define radius (_comp->_parameters.radius) #define restore_xray (_comp->_parameters.restore_xray) #define nx (_comp->_parameters.nx) #define ny (_comp->_parameters.ny) #define filename (_comp->_parameters.filename) #define PSD_N (_comp->_parameters.PSD_N) #define PSD_p (_comp->_parameters.PSD_p) #define PSD_p2 (_comp->_parameters.PSD_p2) SIG_MESSAGE("[_Sph_mon_trace] component Sph_mon=PSD_monitor_4PI() TRACE [PSD_monitor_4PI:0]"); double l0, l1, psi, theta; int i, j; if (sphere_intersect (&l0, &l1, x, y, z, kx, ky, kz, radius) && l1 > 0) { if (l0 < 0) l0 = l1; /* l0 is the intersection length with the sphere. */ PROP_DL (l0); psi = atan2 (x, z); i = floor (nx * (psi / (2 * PI) + 0.5)); if (i >= nx) i = nx - 1; /* Special case for psi = PI. */ else if (i < 0) i = 0; theta = asin (y / radius); j = floor (ny * (theta + PI / 2) / PI + 0.5); if (j >= ny) j = ny - 1; /* Special case for y = radius. */ else if (j < 0) j = 0; double p2 = p * p; #pragma acc atomic PSD_N[i][j] = PSD_N[i][j] + 1; #pragma acc atomic PSD_p[i][j] = PSD_p[i][j] + p; #pragma acc atomic PSD_p2[i][j] = PSD_p2[i][j] + p2; SCATTER; } if (restore_xray) { RESTORE_XRAY (INDEX_CURRENT_COMP, x, y, z, kx, ky, kz, phi, t, Ex, Ey, Ez, p); } #ifndef NOABSORB_INF_NAN /* Check for nan or inf particle parms */ if(isnan(p + t + kx + ky + kz + x + y + z + phi)) ABSORB; if(isinf(fabs(p) + fabs(t) + fabs(kx) + fabs(ky) + fabs(kz) + fabs(x) + fabs(y) + fabs(z) + fabs(phi))) ABSORB; #else if(isnan(p) || isinf(p)) printf("NAN or INF found in p, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(t) || isinf(t)) printf("NAN or INF found in t, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(phi) || isinf(phi)) printf("NAN or INF found in phi, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(kx) || isinf(kx)) printf("NAN or INF found in kx, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(ky) || isinf(ky)) printf("NAN or INF found in ky, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(kz) || isinf(kz)) printf("NAN or INF found in kz, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(x) || isinf(x)) printf("NAN or INF found in x, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(y) || isinf(y)) printf("NAN or INF found in y, %s (particle %lld)\n",_comp->_name,_particle->_uid); if(isnan(z) || isinf(z)) printf("NAN or INF found in z, %s (particle %lld)\n",_comp->_name,_particle->_uid); #endif #undef radius #undef restore_xray #undef nx #undef ny #undef filename #undef PSD_N #undef PSD_p #undef PSD_p2 return; } /* class_PSD_monitor_4PI_trace */ /* ***************************************************************************** * instrument 'Test_Sqw' TRACE ***************************************************************************** */ #ifndef FUNNEL #pragma acc routine int raytrace(_class_particle* _particle) { /* single event propagation, called by mccode_main for Test_Sqw:TRACE */ /* init variables and counters for TRACE */ #undef ABSORB0 #undef ABSORB #define ABSORB0 do { DEBUG_ABSORB(); MAGNET_OFF; ABSORBED++;} while(0) #define ABSORB ABSORB0 DEBUG_ENTER(); DEBUG_STATE(); _particle->flag_nocoordschange=0; /* Init */ _class_particle _particle_save=*_particle; /* the main iteration loop for one incoming event */ while (!ABSORBED) { /* iterate event until absorbed */ /* send particle event to component instance, one after the other */ /* begin component Origin=Progress_bar() [1] */ if (!_particle->flag_nocoordschange) { // flag activated by JUMP to pass coords change if (_Origin_var._rotation_is_identity) { if(!_Origin_var._position_relative_is_zero) { coords_get(coords_add(coords_set(x,y,z), _Origin_var._position_relative),&x, &y, &z); } } else { mccoordschange(_Origin_var._position_relative, _Origin_var._rotation_relative, _particle); } } if (!ABSORBED && _particle->_index == 1) { _particle->flag_nocoordschange=0; /* Reset if we came here from a JUMP */ _particle_save = *_particle; DEBUG_COMP(_Origin_var._name); DEBUG_STATE(); class_Progress_bar_trace(&_Origin_var, _particle); if (_particle->_restore) particle_restore(_particle, &_particle_save); _particle->_index++; if (!ABSORBED) { DEBUG_STATE(); } } /* end component Origin [1] */ /* begin component Source=Source_flat() [2] */ if (!_particle->flag_nocoordschange) { // flag activated by JUMP to pass coords change if (_Source_var._rotation_is_identity) { if(!_Source_var._position_relative_is_zero) { coords_get(coords_add(coords_set(x,y,z), _Source_var._position_relative),&x, &y, &z); } } else { mccoordschange(_Source_var._position_relative, _Source_var._rotation_relative, _particle); } } if (!ABSORBED && _particle->_index == 2) { _particle->flag_nocoordschange=0; /* Reset if we came here from a JUMP */ _particle_save = *_particle; DEBUG_COMP(_Source_var._name); DEBUG_STATE(); class_Source_flat_trace(&_Source_var, _particle); if (_particle->_restore) particle_restore(_particle, &_particle_save); _particle->_index++; if (!ABSORBED) { DEBUG_STATE(); } } /* end component Source [2] */ /* begin component sample_cradle=Arm() [3] */ if (!ABSORBED && _particle->_index == 3) { _particle->flag_nocoordschange=0; /* Reset if we came here from a JUMP */ _particle->_index++; } /* end component sample_cradle [3] */ /* begin component Sqw=Isotropic_Sqw() [4] */ if (!_particle->flag_nocoordschange) { // flag activated by JUMP to pass coords change if (_Sqw_var._rotation_is_identity) { if(!_Sqw_var._position_relative_is_zero) { coords_get(coords_add(coords_set(x,y,z), _Sqw_var._position_relative),&x, &y, &z); } } else { mccoordschange(_Sqw_var._position_relative, _Sqw_var._rotation_relative, _particle); } } if (!ABSORBED && _particle->_index == 4) { _particle->flag_nocoordschange=0; /* Reset if we came here from a JUMP */ _particle_save = *_particle; DEBUG_COMP(_Sqw_var._name); DEBUG_STATE(); class_Isotropic_Sqw_trace(&_Sqw_var, _particle); /* contains EXTEND code */ if (_particle->_restore) particle_restore(_particle, &_particle_save); _particle->_index++; if (!ABSORBED) { DEBUG_STATE(); } } /* end component Sqw [4] */ /* begin component Sph_mon=PSD_monitor_4PI() [5] */ if (!_particle->flag_nocoordschange) { // flag activated by JUMP to pass coords change if (_Sph_mon_var._rotation_is_identity) { if(!_Sph_mon_var._position_relative_is_zero) { coords_get(coords_add(coords_set(x,y,z), _Sph_mon_var._position_relative),&x, &y, &z); } } else { mccoordschange(_Sph_mon_var._position_relative, _Sph_mon_var._rotation_relative, _particle); } } if (!ABSORBED && _particle->_index == 5) { _particle->flag_nocoordschange=0; /* Reset if we came here from a JUMP */ _particle_save = *_particle; DEBUG_COMP(_Sph_mon_var._name); DEBUG_STATE(); class_PSD_monitor_4PI_trace(&_Sph_mon_var, _particle); if (_particle->_restore) particle_restore(_particle, &_particle_save); _particle->_index++; if (!ABSORBED) { DEBUG_STATE(); } } /* end component Sph_mon [5] */ if (_particle->_index > 5) ABSORBED++; /* absorbed when passed all components */ } /* while !ABSORBED */ DEBUG_LEAVE() particle_restore(_particle, &_particle_save); DEBUG_STATE() return(_particle->_index); } /* raytrace */ /* loop to generate events and call raytrace() propagate them */ void raytrace_all(unsigned long long ncount, unsigned long seed) { /* CPU-loop */ unsigned long long loops; loops = ceil((double)ncount/gpu_innerloop); /* if on GPU, printf has been globally nullified, re-enable here */ #ifdef OPENACC #undef strlen #undef strcmp #undef exit #undef printf #undef sprintf #undef fprintf #endif #ifdef OPENACC if (ncount>gpu_innerloop) { printf("Defining %llu CPU loops around GPU kernel and adjusting ncount\n",loops); mcset_ncount(loops*gpu_innerloop); } else { #endif loops=1; gpu_innerloop = ncount; #ifdef OPENACC } #endif for (unsigned long long cloop=0; cloop1) fprintf(stdout, "%d..", (int)cloop); fflush(stdout); #endif /* if on GPU, re-nullify printf */ #ifdef OPENACC #undef strlen #undef strcmp #undef exit #undef printf #undef sprintf #undef fprintf #endif #pragma acc parallel loop num_gangs(numgangs) vector_length(vecsize) for (unsigned long pidx=0 ; pidx < gpu_innerloop ; pidx++) { _class_particle particleN = mcgenstate(); // initial particle _class_particle* _particle = &particleN; particleN._uid = pidx; #ifdef USE_MPI particleN._uid += mpi_node_rank * ncount; #endif srandom(_hash((pidx+1)*(seed+1))); raytrace(_particle); } /* inner for */ seed = seed+gpu_innerloop; } /* CPU for */ /* if on GPU, printf has been globally nullified, re-enable here */ #ifdef OPENACC #undef strlen #undef strcmp #undef exit #undef printf #undef sprintf #undef fprintf #endif MPI_MASTER( printf("*** TRACE end *** \n"); ); } /* raytrace_all */ #endif //no-FUNNEL #ifdef FUNNEL // Alternative raytrace algorithm which iterates all particles through // one component at the time, can remove absorbs from the next loop and // switch between cpu/gpu. void raytrace_all_funnel(unsigned long long ncount, unsigned long seed) { // set up outer (CPU) loop / particle batches unsigned long long loops; /* if on GPU, printf has been globally nullified, re-enable here */ #ifdef OPENACC #undef strlen #undef strcmp #undef exit #undef printf #undef sprintf #undef fprintf #endif #ifdef OPENACC loops = ceil((double)ncount/gpu_innerloop); if (ncount>gpu_innerloop) { printf("Defining %llu CPU loops around kernel and adjusting ncount\n",loops); mcset_ncount(loops*gpu_innerloop); } else { #endif loops=1; gpu_innerloop = ncount; #ifdef OPENACC } #endif // create particles struct and pointer arrays (same memory used by all batches) _class_particle* particles = malloc(gpu_innerloop*sizeof(_class_particle)); _class_particle* pbuffer = malloc(gpu_innerloop*sizeof(_class_particle)); long livebatchsize = gpu_innerloop; #undef ABSORB0 #undef ABSORB #define ABSORB0 do { DEBUG_ABSORB(); MAGNET_OFF; ABSORBED++; } while(0) #define ABSORB ABSORB0 // outer loop / particle batches for (unsigned long long cloop=0; cloop1) fprintf(stdout, "%d..", (int)cloop); fflush(stdout); // init particles #pragma acc parallel loop present(particles[0:livebatchsize]) for (unsigned long pidx=0 ; pidx < livebatchsize ; pidx++) { // generate particle state, set loop index and seed particles[pidx] = mcgenstate(); _class_particle* _particle = particles + pidx; _particle->_uid = pidx; #ifdef USE_MPI _particle->_uid += mpi_node_rank * ncount; #endif srandom(_hash((pidx+1)*(seed+1))); // _particle->state usage built into srandom macro } // iterate components #pragma acc parallel loop present(particles[0:livebatchsize]) for (unsigned long pidx=0 ; pidx < livebatchsize ; pidx++) { _class_particle* _particle = &particles[pidx]; _class_particle _particle_save; // Origin if (!ABSORBED && _particle->_index == 1) { #ifndef MULTICORE if (_Origin_var._rotation_is_identity) coords_get(coords_add(coords_set(x,y,z), _Origin_var._position_relative),&x, &y, &z); else #endif mccoordschange(_Origin_var._position_relative, _Origin_var._rotation_relative, _particle); _particle_save = *_particle; class_Progress_bar_trace(&_Origin_var, _particle); if (_particle->_restore) particle_restore(_particle, &_particle_save); _particle->_index++; } // Source if (!ABSORBED && _particle->_index == 2) { #ifndef MULTICORE if (_Source_var._rotation_is_identity) coords_get(coords_add(coords_set(x,y,z), _Source_var._position_relative),&x, &y, &z); else #endif mccoordschange(_Source_var._position_relative, _Source_var._rotation_relative, _particle); _particle_save = *_particle; class_Source_flat_trace(&_Source_var, _particle); if (_particle->_restore) particle_restore(_particle, &_particle_save); _particle->_index++; } // sample_cradle if (!ABSORBED && _particle->_index == 3) { _particle->_index++; } // Sqw if (!ABSORBED && _particle->_index == 4) { #ifndef MULTICORE if (_Sqw_var._rotation_is_identity) coords_get(coords_add(coords_set(x,y,z), _Sqw_var._position_relative),&x, &y, &z); else #endif mccoordschange(_Sqw_var._position_relative, _Sqw_var._rotation_relative, _particle); _particle_save = *_particle; class_Isotropic_Sqw_trace(&_Sqw_var, _particle); /* contains EXTEND code */ if (_particle->_restore) particle_restore(_particle, &_particle_save); _particle->_index++; } // Sph_mon if (!ABSORBED && _particle->_index == 5) { #ifndef MULTICORE if (_Sph_mon_var._rotation_is_identity) coords_get(coords_add(coords_set(x,y,z), _Sph_mon_var._position_relative),&x, &y, &z); else #endif mccoordschange(_Sph_mon_var._position_relative, _Sph_mon_var._rotation_relative, _particle); _particle_save = *_particle; class_PSD_monitor_4PI_trace(&_Sph_mon_var, _particle); if (_particle->_restore) particle_restore(_particle, &_particle_save); _particle->_index++; } } // jump to next viable seed seed = seed + gpu_innerloop; } // outer loop / particle batches free(particles); free(pbuffer); printf("\n"); } /* raytrace_all_funnel */ #endif // FUNNEL #undef x #undef y #undef z #undef kx #undef ky #undef kz #undef phi #undef t #undef Ex #undef Ey #undef Ez #undef p #undef _mctmp_a #undef _mctmp_b #undef _mctmp_c #ifdef OPENACC #undef strlen #undef strcmp #undef exit #undef printf #undef sprintf #undef fprintf #endif #undef SCATTERED #undef RESTORE #undef RESTORE_XRAY #undef STORE_XRAY #undef ABSORBED #undef ABSORB #undef ABSORB0 /* ***************************************************************************** * instrument 'Test_Sqw' and components SAVE ***************************************************************************** */ _class_Progress_bar *class_Progress_bar_save(_class_Progress_bar *_comp ) { #define profile (_comp->_parameters.profile) #define percent (_comp->_parameters.percent) #define flag_save (_comp->_parameters.flag_save) #define minutes (_comp->_parameters.minutes) #define IntermediateCnts (_comp->_parameters.IntermediateCnts) #define StartTime (_comp->_parameters.StartTime) #define EndTime (_comp->_parameters.EndTime) #define CurrentTime (_comp->_parameters.CurrentTime) #define infostring (_comp->_parameters.infostring) SIG_MESSAGE("[_Origin_save] component Origin=Progress_bar() SAVE [Progress_bar:0]"); MPI_MASTER (fprintf (stdout, "\nSave [%s]\n", instrument_name);); if (profile && strlen (profile) && strcmp (profile, "NULL") && strcmp (profile, "0")) { char filename[256]; if (!strlen (profile) || !strcmp (profile, "NULL") || !strcmp (profile, "0")) strcpy (filename, instrument_name); else strcpy (filename, profile); DETECTOR_OUT_1D ("Intensity profiler", "Component index [1]", "Intensity", "prof", 1, mcNUMCOMP, mcNUMCOMP - 1, &(instrument->counter_N[1]), &(instrument->counter_P[1]), &(instrument->counter_P2[1]), filename); } #undef profile #undef percent #undef flag_save #undef minutes #undef IntermediateCnts #undef StartTime #undef EndTime #undef CurrentTime #undef infostring return(_comp); } /* class_Progress_bar_save */ _class_PSD_monitor_4PI *class_PSD_monitor_4PI_save(_class_PSD_monitor_4PI *_comp ) { #define radius (_comp->_parameters.radius) #define restore_xray (_comp->_parameters.restore_xray) #define nx (_comp->_parameters.nx) #define ny (_comp->_parameters.ny) #define filename (_comp->_parameters.filename) #define PSD_N (_comp->_parameters.PSD_N) #define PSD_p (_comp->_parameters.PSD_p) #define PSD_p2 (_comp->_parameters.PSD_p2) SIG_MESSAGE("[_Sph_mon_save] component Sph_mon=PSD_monitor_4PI() SAVE [PSD_monitor_4PI:0]"); DETECTOR_OUT_2D ("4PI PSD monitor", "Longitude [deg]", "Lattitude [deg]", -180, 180, -90, 90, nx, ny, &PSD_N[0][0], &PSD_p[0][0], &PSD_p2[0][0], filename); #undef radius #undef restore_xray #undef nx #undef ny #undef filename #undef PSD_N #undef PSD_p #undef PSD_p2 return(_comp); } /* class_PSD_monitor_4PI_save */ int save(FILE *handle) { /* called by mccode_main for Test_Sqw:SAVE */ if (!handle) siminfo_init(NULL); /* call iteratively all components SAVE */ class_Progress_bar_save(&_Origin_var); class_PSD_monitor_4PI_save(&_Sph_mon_var); if (!handle) siminfo_close(); return(0); } /* save */ /* ***************************************************************************** * instrument 'Test_Sqw' and components FINALLY ***************************************************************************** */ _class_Progress_bar *class_Progress_bar_finally(_class_Progress_bar *_comp ) { #define profile (_comp->_parameters.profile) #define percent (_comp->_parameters.percent) #define flag_save (_comp->_parameters.flag_save) #define minutes (_comp->_parameters.minutes) #define IntermediateCnts (_comp->_parameters.IntermediateCnts) #define StartTime (_comp->_parameters.StartTime) #define EndTime (_comp->_parameters.EndTime) #define CurrentTime (_comp->_parameters.CurrentTime) #define infostring (_comp->_parameters.infostring) SIG_MESSAGE("[_Origin_finally] component Origin=Progress_bar() FINALLY [Progress_bar:0]"); time_t NowTime; time (&NowTime); fprintf (stdout, "\nFinally [%s: %s]. Time: ", instrument_name, dirname ? dirname : "."); if (difftime (NowTime, StartTime) < 60.0) fprintf (stdout, "%g [s] ", difftime (NowTime, StartTime)); else if (difftime (NowTime, StartTime) > 3600.0) fprintf (stdout, "%g [h] ", difftime (NowTime, StartTime) / 3600.0); else fprintf (stdout, "%g [min] ", difftime (NowTime, StartTime) / 60.0); fprintf (stdout, "\n"); #undef profile #undef percent #undef flag_save #undef minutes #undef IntermediateCnts #undef StartTime #undef EndTime #undef CurrentTime #undef infostring return(_comp); } /* class_Progress_bar_finally */ _class_Source_flat *class_Source_flat_finally(_class_Source_flat *_comp ) { #define radius (_comp->_parameters.radius) #define yheight (_comp->_parameters.yheight) #define xwidth (_comp->_parameters.xwidth) #define xmin (_comp->_parameters.xmin) #define xmax (_comp->_parameters.xmax) #define dist (_comp->_parameters.dist) #define focus_xw (_comp->_parameters.focus_xw) #define focus_yh (_comp->_parameters.focus_yh) #define E0 (_comp->_parameters.E0) #define dE (_comp->_parameters.dE) #define lambda0 (_comp->_parameters.lambda0) #define dlambda (_comp->_parameters.dlambda) #define flux (_comp->_parameters.flux) #define gauss (_comp->_parameters.gauss) #define randomphase (_comp->_parameters.randomphase) #define phase (_comp->_parameters.phase) #define spectrum_file (_comp->_parameters.spectrum_file) #define pmul (_comp->_parameters.pmul) #define srcArea (_comp->_parameters.srcArea) #define square (_comp->_parameters.square) #define spectrum_T (_comp->_parameters.spectrum_T) SIG_MESSAGE("[_Source_finally] component Source=Source_flat() FINALLY [Source_flat:0]"); Table_Free (&(spectrum_T)); #undef radius #undef yheight #undef xwidth #undef xmin #undef xmax #undef dist #undef focus_xw #undef focus_yh #undef E0 #undef dE #undef lambda0 #undef dlambda #undef flux #undef gauss #undef randomphase #undef phase #undef spectrum_file #undef pmul #undef srcArea #undef square #undef spectrum_T return(_comp); } /* class_Source_flat_finally */ _class_Isotropic_Sqw *class_Isotropic_Sqw_finally(_class_Isotropic_Sqw *_comp ) { #define powder_format (_comp->_parameters.powder_format) #define Sqw_coh (_comp->_parameters.Sqw_coh) #define geometry (_comp->_parameters.geometry) #define material (_comp->_parameters.material) #define radius (_comp->_parameters.radius) #define thickness (_comp->_parameters.thickness) #define xwidth (_comp->_parameters.xwidth) #define yheight (_comp->_parameters.yheight) #define zdepth (_comp->_parameters.zdepth) #define threshold (_comp->_parameters.threshold) #define order (_comp->_parameters.order) #define T (_comp->_parameters.T) #define verbose (_comp->_parameters.verbose) #define d_phi (_comp->_parameters.d_phi) #define concentric (_comp->_parameters.concentric) #define rho (_comp->_parameters.rho) #define sigma_coh (_comp->_parameters.sigma_coh) #define classical (_comp->_parameters.classical) #define powder_Dd (_comp->_parameters.powder_Dd) #define powder_DW (_comp->_parameters.powder_DW) #define powder_Vc (_comp->_parameters.powder_Vc) #define density (_comp->_parameters.density) #define weight (_comp->_parameters.weight) #define p_interact (_comp->_parameters.p_interact) #define norm (_comp->_parameters.norm) #define powder_barns (_comp->_parameters.powder_barns) #define quantum_correction (_comp->_parameters.quantum_correction) #define VarSqw (_comp->_parameters.VarSqw) #define offdata (_comp->_parameters.offdata) SIG_MESSAGE("[_Sqw_finally] component Sqw=Isotropic_Sqw() FINALLY [Isotropic_Sqw:0]"); int k; if (VarSqw.s_coh > 0) { struct Sqw_Data_struct Data_sqw; Data_sqw = VarSqw.Data_coh; /* Data_sqw->Sqw has already been freed at end of INIT */ Table_Free (&(Data_sqw.iqSq)); if (Data_sqw.SW) free (Data_sqw.SW); if (Data_sqw.SQW) free (Data_sqw.SQW); if (Data_sqw.SW_lookup) free (Data_sqw.SW_lookup); if (Data_sqw.QW_lookup) free (Data_sqw.QW_lookup); } /* end if */ #ifdef USE_MPI if (mpi_node_count > 1) { double tmp; tmp = (double)VarSqw.photon_removed; mc_MPI_Sum (&tmp, 1); VarSqw.photon_removed = (long)tmp; tmp = (double)VarSqw.photon_exit; mc_MPI_Sum (&tmp, 1); VarSqw.photon_exit = (long)tmp; tmp = (double)VarSqw.photon_pmult; mc_MPI_Sum (&tmp, 1); VarSqw.photon_pmult = (long)tmp; mc_MPI_Sum (&VarSqw.mean_scatt, 1); mc_MPI_Sum (&VarSqw.psum_scatt, 1); mc_MPI_Sum (&VarSqw.single_coh, 1); mc_MPI_Sum (&VarSqw.multi, 1); } #endif MPI_MASTER( if (VarSqw.photon_removed) printf("Isotropic_Sqw: %s: %li photon events (out of %li) that should have\n" " scattered were transmitted because scattering conditions\n" "WARNING could not be satisfied after %i tries.\n", NAME_CURRENT_COMP, VarSqw.photon_removed, VarSqw.photon_exit+VarSqw.photon_removed, VarSqw.maxloop); if (VarSqw.photon_pmult) printf("Isotropic_Sqw: %s: %li photon events (out of %li) reached\n" "WARNING unrealistic weight. The S(q,w) norm might be too high.\n", NAME_CURRENT_COMP, VarSqw.photon_pmult, VarSqw.photon_exit); if (VarSqw.verbose_output >= 1 && VarSqw.psum_scatt > 0) { printf ("Isotropic_Sqw: %s: Scattering fraction=%g of incoming intensity\n", NAME_CURRENT_COMP, VarSqw.mean_scatt / VarSqw.psum_scatt); printf (" Single scattering intensity =%g\n" " Multiple scattering intensity =%g\n", VarSqw.single_coh, VarSqw.multi); ); } /* end FINALLY */ #undef powder_format #undef Sqw_coh #undef geometry #undef material #undef radius #undef thickness #undef xwidth #undef yheight #undef zdepth #undef threshold #undef order #undef T #undef verbose #undef d_phi #undef concentric #undef rho #undef sigma_coh #undef classical #undef powder_Dd #undef powder_DW #undef powder_Vc #undef density #undef weight #undef p_interact #undef norm #undef powder_barns #undef quantum_correction #undef VarSqw #undef offdata return(_comp); } /* class_Isotropic_Sqw_finally */ _class_PSD_monitor_4PI *class_PSD_monitor_4PI_finally(_class_PSD_monitor_4PI *_comp ) { #define radius (_comp->_parameters.radius) #define restore_xray (_comp->_parameters.restore_xray) #define nx (_comp->_parameters.nx) #define ny (_comp->_parameters.ny) #define filename (_comp->_parameters.filename) #define PSD_N (_comp->_parameters.PSD_N) #define PSD_p (_comp->_parameters.PSD_p) #define PSD_p2 (_comp->_parameters.PSD_p2) SIG_MESSAGE("[_Sph_mon_finally] component Sph_mon=PSD_monitor_4PI() FINALLY [PSD_monitor_4PI:0]"); destroy_darr2d (PSD_N); destroy_darr2d (PSD_p); destroy_darr2d (PSD_p2); #undef radius #undef restore_xray #undef nx #undef ny #undef filename #undef PSD_N #undef PSD_p #undef PSD_p2 return(_comp); } /* class_PSD_monitor_4PI_finally */ int finally(void) { /* called by mccode_main for Test_Sqw:FINALLY */ #pragma acc update host(_Origin_var) #pragma acc update host(_Source_var) #pragma acc update host(_sample_cradle_var) #pragma acc update host(_Sqw_var) #pragma acc update host(_Sph_mon_var) #pragma acc update host(_instrument_var) siminfo_init(NULL); save(siminfo_file); /* save data when simulation ends */ /* call iteratively all components FINALLY */ class_Progress_bar_finally(&_Origin_var); class_Source_flat_finally(&_Source_var); class_Isotropic_Sqw_finally(&_Sqw_var); class_PSD_monitor_4PI_finally(&_Sph_mon_var); siminfo_close(); return(0); } /* finally */ /* ***************************************************************************** * instrument 'Test_Sqw' and components DISPLAY ***************************************************************************** */ #define magnify mcdis_magnify #define line mcdis_line #define dashed_line mcdis_dashed_line #define multiline mcdis_multiline #define rectangle mcdis_rectangle #define box mcdis_box #define circle mcdis_circle #define cylinder mcdis_cylinder #define sphere mcdis_sphere #define cone mcdis_cone #define polygon mcdis_polygon #define polyhedron mcdis_polyhedron _class_Progress_bar *class_Progress_bar_display(_class_Progress_bar *_comp ) { #define profile (_comp->_parameters.profile) #define percent (_comp->_parameters.percent) #define flag_save (_comp->_parameters.flag_save) #define minutes (_comp->_parameters.minutes) #define IntermediateCnts (_comp->_parameters.IntermediateCnts) #define StartTime (_comp->_parameters.StartTime) #define EndTime (_comp->_parameters.EndTime) #define CurrentTime (_comp->_parameters.CurrentTime) #define infostring (_comp->_parameters.infostring) SIG_MESSAGE("[_Origin_display] component Origin=Progress_bar() DISPLAY [Progress_bar:0]"); printf("MCDISPLAY: component %s\n", _comp->_name); #undef profile #undef percent #undef flag_save #undef minutes #undef IntermediateCnts #undef StartTime #undef EndTime #undef CurrentTime #undef infostring return(_comp); } /* class_Progress_bar_display */ _class_Source_flat *class_Source_flat_display(_class_Source_flat *_comp ) { #define radius (_comp->_parameters.radius) #define yheight (_comp->_parameters.yheight) #define xwidth (_comp->_parameters.xwidth) #define xmin (_comp->_parameters.xmin) #define xmax (_comp->_parameters.xmax) #define dist (_comp->_parameters.dist) #define focus_xw (_comp->_parameters.focus_xw) #define focus_yh (_comp->_parameters.focus_yh) #define E0 (_comp->_parameters.E0) #define dE (_comp->_parameters.dE) #define lambda0 (_comp->_parameters.lambda0) #define dlambda (_comp->_parameters.dlambda) #define flux (_comp->_parameters.flux) #define gauss (_comp->_parameters.gauss) #define randomphase (_comp->_parameters.randomphase) #define phase (_comp->_parameters.phase) #define spectrum_file (_comp->_parameters.spectrum_file) #define pmul (_comp->_parameters.pmul) #define srcArea (_comp->_parameters.srcArea) #define square (_comp->_parameters.square) #define spectrum_T (_comp->_parameters.spectrum_T) SIG_MESSAGE("[_Source_display] component Source=Source_flat() DISPLAY [Source_flat:0]"); printf("MCDISPLAY: component %s\n", _comp->_name); if (square == 1) { rectangle ("xy", 0, 0, 0, xwidth, yheight); } else { circle ("xy", 0, 0, 0, radius); } if (dist) { dashed_line (0, 0, 0, -focus_xw / 2, -focus_yh / 2, dist, 4); dashed_line (0, 0, 0, focus_xw / 2, -focus_yh / 2, dist, 4); dashed_line (0, 0, 0, focus_xw / 2, focus_yh / 2, dist, 4); dashed_line (0, 0, 0, -focus_xw / 2, focus_yh / 2, dist, 4); } #undef radius #undef yheight #undef xwidth #undef xmin #undef xmax #undef dist #undef focus_xw #undef focus_yh #undef E0 #undef dE #undef lambda0 #undef dlambda #undef flux #undef gauss #undef randomphase #undef phase #undef spectrum_file #undef pmul #undef srcArea #undef square #undef spectrum_T return(_comp); } /* class_Source_flat_display */ _class_Arm *class_Arm_display(_class_Arm *_comp ) { SIG_MESSAGE("[_sample_cradle_display] component sample_cradle=Arm() DISPLAY [Arm:0]"); printf("MCDISPLAY: component %s\n", _comp->_name); /* A bit ugly; hard-coded dimensions. */ line (0, 0, 0, 0.2, 0, 0); line (0, 0, 0, 0, 0.2, 0); line (0, 0, 0, 0, 0, 0.2); cone (0.2, 0, 0, 0.01, 0.02, 1, 0, 0); cone (0, 0.2, 0, 0.01, 0.02, 0, 1, 0); cone (0, 0, 0.2, 0.01, 0.02, 0, 0, 1); return(_comp); } /* class_Arm_display */ _class_Isotropic_Sqw *class_Isotropic_Sqw_display(_class_Isotropic_Sqw *_comp ) { #define powder_format (_comp->_parameters.powder_format) #define Sqw_coh (_comp->_parameters.Sqw_coh) #define geometry (_comp->_parameters.geometry) #define material (_comp->_parameters.material) #define radius (_comp->_parameters.radius) #define thickness (_comp->_parameters.thickness) #define xwidth (_comp->_parameters.xwidth) #define yheight (_comp->_parameters.yheight) #define zdepth (_comp->_parameters.zdepth) #define threshold (_comp->_parameters.threshold) #define order (_comp->_parameters.order) #define T (_comp->_parameters.T) #define verbose (_comp->_parameters.verbose) #define d_phi (_comp->_parameters.d_phi) #define concentric (_comp->_parameters.concentric) #define rho (_comp->_parameters.rho) #define sigma_coh (_comp->_parameters.sigma_coh) #define classical (_comp->_parameters.classical) #define powder_Dd (_comp->_parameters.powder_Dd) #define powder_DW (_comp->_parameters.powder_DW) #define powder_Vc (_comp->_parameters.powder_Vc) #define density (_comp->_parameters.density) #define weight (_comp->_parameters.weight) #define p_interact (_comp->_parameters.p_interact) #define norm (_comp->_parameters.norm) #define powder_barns (_comp->_parameters.powder_barns) #define quantum_correction (_comp->_parameters.quantum_correction) #define VarSqw (_comp->_parameters.VarSqw) #define offdata (_comp->_parameters.offdata) SIG_MESSAGE("[_Sqw_display] component Sqw=Isotropic_Sqw() DISPLAY [Isotropic_Sqw:0]"); printf("MCDISPLAY: component %s\n", _comp->_name); if (VarSqw.s_coh > 0) { if (VarSqw.shape == 1) { double xmin = -0.5 * xwidth; double xmax = 0.5 * xwidth; double ymin = -0.5 * yheight; double ymax = 0.5 * yheight; double zmin = -0.5 * zdepth; double zmax = 0.5 * zdepth; multiline (5, xmin, ymin, zmin, xmax, ymin, zmin, xmax, ymax, zmin, xmin, ymax, zmin, xmin, ymin, zmin); multiline (5, xmin, ymin, zmax, xmax, ymin, zmax, xmax, ymax, zmax, xmin, ymax, zmax, xmin, ymin, zmax); line (xmin, ymin, zmin, xmin, ymin, zmax); line (xmax, ymin, zmin, xmax, ymin, zmax); line (xmin, ymax, zmin, xmin, ymax, zmax); line (xmax, ymax, zmin, xmax, ymax, zmax); if (thickness) { xmin = -0.5 * xwidth + thickness; xmax = -xmin; ymin = -0.5 * yheight + thickness; ymax = -ymin; zmin = -0.5 * zdepth + thickness; zmax = -zmin; multiline (5, xmin, ymin, zmin, xmax, ymin, zmin, xmax, ymax, zmin, xmin, ymax, zmin, xmin, ymin, zmin); multiline (5, xmin, ymin, zmax, xmax, ymin, zmax, xmax, ymax, zmax, xmin, ymax, zmax, xmin, ymin, zmax); line (xmin, ymin, zmin, xmin, ymin, zmax); line (xmax, ymin, zmin, xmax, ymin, zmax); line (xmin, ymax, zmin, xmin, ymax, zmax); line (xmax, ymax, zmin, xmax, ymax, zmax); } } else if (VarSqw.shape == 0) { circle ("xz", 0, yheight / 2.0, 0, radius); circle ("xz", 0, -yheight / 2.0, 0, radius); line (-radius, -yheight / 2.0, 0, -radius, +yheight / 2.0, 0); line (+radius, -yheight / 2.0, 0, +radius, +yheight / 2.0, 0); line (0, -yheight / 2.0, -radius, 0, +yheight / 2.0, -radius); line (0, -yheight / 2.0, +radius, 0, +yheight / 2.0, +radius); if (thickness) { double radius_i = radius - thickness; circle ("xz", 0, yheight / 2.0, 0, radius_i); circle ("xz", 0, -yheight / 2.0, 0, radius_i); line (-radius_i, -yheight / 2.0, 0, -radius_i, +yheight / 2.0, 0); line (+radius_i, -yheight / 2.0, 0, +radius_i, +yheight / 2.0, 0); line (0, -yheight / 2.0, -radius_i, 0, +yheight / 2.0, -radius_i); line (0, -yheight / 2.0, +radius_i, 0, +yheight / 2.0, +radius_i); } } else if (VarSqw.shape == 2) { if (thickness) { double radius_i = radius - thickness; circle ("xy", 0, 0, 0, radius_i); circle ("xz", 0, 0, 0, radius_i); circle ("yz", 0, 0, 0, radius_i); } circle ("xy", 0, 0, 0, radius); circle ("xz", 0, 0, 0, radius); circle ("yz", 0, 0, 0, radius); } else if (VarSqw.shape == 3) { /* OFF file */ off_display (offdata); } } /* end MCDISPLAY */ #undef powder_format #undef Sqw_coh #undef geometry #undef material #undef radius #undef thickness #undef xwidth #undef yheight #undef zdepth #undef threshold #undef order #undef T #undef verbose #undef d_phi #undef concentric #undef rho #undef sigma_coh #undef classical #undef powder_Dd #undef powder_DW #undef powder_Vc #undef density #undef weight #undef p_interact #undef norm #undef powder_barns #undef quantum_correction #undef VarSqw #undef offdata return(_comp); } /* class_Isotropic_Sqw_display */ _class_PSD_monitor_4PI *class_PSD_monitor_4PI_display(_class_PSD_monitor_4PI *_comp ) { #define radius (_comp->_parameters.radius) #define restore_xray (_comp->_parameters.restore_xray) #define nx (_comp->_parameters.nx) #define ny (_comp->_parameters.ny) #define filename (_comp->_parameters.filename) #define PSD_N (_comp->_parameters.PSD_N) #define PSD_p (_comp->_parameters.PSD_p) #define PSD_p2 (_comp->_parameters.PSD_p2) SIG_MESSAGE("[_Sph_mon_display] component Sph_mon=PSD_monitor_4PI() DISPLAY [PSD_monitor_4PI:0]"); printf("MCDISPLAY: component %s\n", _comp->_name); circle ("xy", 0, 0, 0, radius); circle ("xz", 0, 0, 0, radius); circle ("yz", 0, 0, 0, radius); #undef radius #undef restore_xray #undef nx #undef ny #undef filename #undef PSD_N #undef PSD_p #undef PSD_p2 return(_comp); } /* class_PSD_monitor_4PI_display */ #undef magnify #undef line #undef dashed_line #undef multiline #undef rectangle #undef box #undef circle #undef cylinder #undef sphere int display(void) { /* called by mccode_main for Test_Sqw:DISPLAY */ printf("MCDISPLAY: start\n"); /* call iteratively all components DISPLAY */ class_Progress_bar_display(&_Origin_var); class_Source_flat_display(&_Source_var); class_Arm_display(&_sample_cradle_var); class_Isotropic_Sqw_display(&_Sqw_var); class_PSD_monitor_4PI_display(&_Sph_mon_var); printf("MCDISPLAY: end\n"); return(0); } /* display */ void* _getvar_parameters(char* compname) /* enables settings parameters based use of the GETPAR macro */ { #ifdef OPENACC #define strcmp(a,b) str_comp(a,b) #endif if (!strcmp(compname, "Origin")) return (void *) &(_Origin_var._parameters); if (!strcmp(compname, "Source")) return (void *) &(_Source_var._parameters); if (!strcmp(compname, "sample_cradle")) return (void *) &(_sample_cradle_var._parameters); if (!strcmp(compname, "Sqw")) return (void *) &(_Sqw_var._parameters); if (!strcmp(compname, "Sph_mon")) return (void *) &(_Sph_mon_var._parameters); return 0; } void* _get_particle_var(char *token, _class_particle *p) /* enables setpars based use of GET_PARTICLE_DVAR macro and similar */ { return 0; } int _getcomp_index(char* compname) /* Enables retrieving the component position & rotation when the index is not known. * Component indexing into MACROS, e.g., POS_A_COMP_INDEX, are 1-based! */ { if (!strcmp(compname, "Origin")) return 1; if (!strcmp(compname, "Source")) return 2; if (!strcmp(compname, "sample_cradle")) return 3; if (!strcmp(compname, "Sqw")) return 4; if (!strcmp(compname, "Sph_mon")) return 5; return -1; } /* embedding file "metadata-r.c" */ /** --- Contents of metadata-r.c ---------------------------------------------------------------------------------- */ // Created by Gregory Tucker, Data Management Software Centre, European Spallation Source ERIC on 07/07/23. #ifndef MCCODE_NAME #include "metadata-r.h" #endif char * metadata_table_key_component(char* key){ if (strlen(key) == 0) return NULL; char sep[2] = ":\0"; // matches any number of repeated colons // look for the separator in the provided key; strtok is allowed to modify the string, so copy it char * tok = malloc((strlen(key) + 1) * sizeof(char)); if (!tok) { fprintf(stderr,"Error allocating token\n"); exit(-1); } strcpy(tok, key); char * pch = strtok(tok, sep); // this *is* the component name (if provided) -- but we need to move the pointer char * comp = malloc((1 + strlen(pch)) * sizeof(char)); if (!comp) { fprintf(stderr,"Error allocating comp\n"); exit(-1); } strcpy(comp, pch); if (tok) free(tok); return comp; } char * metadata_table_key_literal(char * key){ if (strlen(key) == 0) return NULL; char sep[3] = ":\0"; char * tok = malloc((strlen(key) + 1 ) * sizeof(char)); if (!tok) { fprintf(stderr,"Error allocating token\n"); exit(-1); } strcpy(tok, key); char * pch = strtok(tok, sep); // this *is* the component name (if provided) if (pch) pch = strtok(NULL, sep); // either NULL or the literal name char * name = NULL; if (pch) { name = malloc((1 + strlen(pch)) * sizeof(char)); if (!name) { fprintf(stderr,"Error allocating name\n"); exit(-1); } strcpy(name, pch); } if (tok) free(tok); return name; } int metadata_table_defined(int no, metadata_table_t * tab, char * key){ if (strlen(key) == 0){ /* This is 0 instead of `no` independent of any wildcard-matching logic * because a caller _already_ knows `no` and can verify * that `key` is not "" at call-time. So returning `no` is useless. */ return 0; } char * comp = metadata_table_key_component(key); char * name = metadata_table_key_literal(key); // look through the table for the matching component and literal names int number = 0; for (int i=0; i 1) { MPI_MASTER( printf("Simulation '%s' (%s): running on %i nodes (master is '%s', MPI version %i.%i).\n", instrument_name, instrument_source, mpi_node_count, mpi_node_name, MPI_VERSION, MPI_SUBVERSION); ); /* share the same seed, then adapt random seed for each node */ MPI_Bcast(&mcseed, 1, MPI_LONG, 0, MPI_COMM_WORLD); /* root sends its seed to slaves */ mcseed += mpi_node_rank; /* make sure we use different seeds per noe */ } #endif /* USE_MPI */ #ifdef OPENACC #ifdef USE_MPI int num_devices = acc_get_num_devices(acc_device_nvidia); if(num_devices>0){ int my_device = mpi_node_rank % num_devices; acc_set_device_num( my_device, acc_device_nvidia ); printf("Have found %d GPU devices on rank %d. Will use device %d.\n", num_devices, mpi_node_rank, my_device); }else{ printf("There was an issue probing acc_get_num_devices, fallback to host\n"); acc_set_device_type( acc_device_host ); } #endif #endif /* *** parse options ******************************************************* */ SIG_MESSAGE("[" __FILE__ "] main START"); mcformat = getenv(FLAVOR_UPPER "_FORMAT") ? getenv(FLAVOR_UPPER "_FORMAT") : FLAVOR_UPPER; instrument_exe = argv[0]; /* store the executable path */ /* read simulation parameters and options */ mcparseoptions(argc, argv); /* sets output dir and format */ #ifdef USE_MPI if (mpi_node_count > 1) { /* share the same seed, then adapt random seed for each node */ MPI_Bcast(&mcseed, 1, MPI_LONG, 0, MPI_COMM_WORLD); /* root sends its seed to slaves */ mcseed += mpi_node_rank; /* make sure we use different seeds per node */ } #endif /* *** install sig handler, but only once !! after parameters parsing ******* */ #ifndef NOSIGNALS #ifdef SIGQUIT if (signal( SIGQUIT ,sighandler) == SIG_IGN) signal( SIGQUIT,SIG_IGN); /* quit (ASCII FS) */ #endif #ifdef SIGABRT if (signal( SIGABRT ,sighandler) == SIG_IGN) signal( SIGABRT,SIG_IGN); /* used by abort, replace SIGIOT in the future */ #endif #ifdef SIGTERM if (signal( SIGTERM ,sighandler) == SIG_IGN) signal( SIGTERM,SIG_IGN); /* software termination signal from kill */ #endif #ifdef SIGUSR1 if (signal( SIGUSR1 ,sighandler) == SIG_IGN) signal( SIGUSR1,SIG_IGN); /* display simulation status */ #endif #ifdef SIGUSR2 if (signal( SIGUSR2 ,sighandler) == SIG_IGN) signal( SIGUSR2,SIG_IGN); #endif #ifdef SIGHUP if (signal( SIGHUP ,sighandler) == SIG_IGN) signal( SIGHUP,SIG_IGN); #endif #ifdef SIGILL if (signal( SIGILL ,sighandler) == SIG_IGN) signal( SIGILL,SIG_IGN); /* illegal instruction (not reset when caught) */ #endif #ifdef SIGFPE if (signal( SIGFPE ,sighandler) == SIG_IGN) signal( SIGSEGV,SIG_IGN); /* floating point exception */ #endif #ifdef SIGBUS if (signal( SIGBUS ,sighandler) == SIG_IGN) signal( SIGSEGV,SIG_IGN); /* bus error */ #endif #ifdef SIGSEGV if (signal( SIGSEGV ,sighandler) == SIG_IGN) signal( SIGSEGV,SIG_IGN); /* segmentation violation */ #endif #endif /* !NOSIGNALS */ // init executed by master/host siminfo_init(NULL); /* open SIM */ SIG_MESSAGE("[" __FILE__ "] main INITIALISE"); init(); #ifndef NOSIGNALS #ifdef SIGINT if (signal( SIGINT ,sighandler) == SIG_IGN) signal( SIGINT,SIG_IGN); /* interrupt (rubout) only after INIT */ #endif #endif /* !NOSIGNALS */ /* ================ main particle generation/propagation loop ================ */ #ifdef USE_MPI /* sliced Ncount on each MPI node */ mcncount = mpi_node_count > 1 ? floor(mcncount / mpi_node_count) : mcncount; /* number of rays per node */ #endif // MT specific init, note that per-ray init is empty #if RNG_ALG == 2 mt_srandom(mcseed); #endif // main raytrace work loop #ifndef FUNNEL // legacy version raytrace_all(mcncount, mcseed); #else MPI_MASTER( // "funneled" version in which propagation is more parallelizable printf("\nNOTE: CPU COMPONENT grammar activated:\n 1) \"FUNNEL\" raytrace algorithm enabled.\n 2) Any SPLIT's are dynamically allocated based on available buffer size. \n"); ); raytrace_all_funnel(mcncount, mcseed); #endif #ifdef USE_MPI /* merge run_num from MPI nodes */ if (mpi_node_count > 1) { double mcrun_num_double = (double)mcrun_num; mc_MPI_Sum(&mcrun_num_double, 1); mcrun_num = (unsigned long long)mcrun_num_double; } #endif // save/finally executed by master node/thread/host finally(); #ifdef USE_MPI MPI_Finalize(); #endif /* USE_MPI */ return 0; } /* mccode_main */ /* End of file "mccode_main.c". */ /* end of generated C code ./Test_Sqw.c */