/******************************************************************************* * Instrument: SOLEIL_PX2a * * %Identification * Written by: M. Savko and E. Farhi * Date: 2022-03-23 * Origin: Synchrotron SOLEIL * %INSTRUMENT_SITE: SOLEIL * * The PROXIMA-2a MX beam-line at Synchrotron SOLEIL. * * %Description * PROXIMA 2A (PX2-A) is a microfocus beamline dedicated to biological * crystallography and innovative micro-beam methodologies. Opened to the * scientific community since 2013, the topics treated on the beamline go beyond * standard protein crystallography and include drug discovery, membrane proteins, * virus crystallography, small molecule crystallography, powder diffraction and * even crystalluria. The beamline is highly automated and designed to help * scientists tackle the most challenging structural targets and biological * systems. The X-ray energy is rapidly tunable over a wide range (6-18 keV) making * the most commonly used absorption edges accessible for anomalous diffraction * experiments. The end station is equipped with a high capacity sample-changing * system (148 SPINE pins), a high performance micro-diffractometer with a * mini-kappa (MD2), an X-ray fluorescence detector (KETEK), and a fast, low-noise, * photon-counting, area detector - the EIGER X 9M (238 fps in 9M mode, 750 fps in * 4M mode). * * This is a simplified model with an Undulator, mirrors, a double crystal * monochromator, a sample stage and a detector. * * %Example: E0=12.65 sample="Mo.lau" SPLITs=1500 Detector: psd4pi_I=1.75e+12 * %Example: E0=12.65 sample="adrenaline.lau" SPLITs=4200 Detector: psd4pi_I=4.5e+15 * * %Parameters * E0: [keV] Energy selected at the Undulator. * hfm_radius: [m] horizontally focusing mirror radius * vfm_radius: [m] vertically focusing mirror radius * mirror_grazing_angle: [deg] Tilt angle of the mirrors. * sample:[str] Sample structure file, LAU/CIF format. * rotX: [deg] Sample rotation around X * rotY: [deg] Sample rotation around Y * rotZ: [deg] Sample rotation around Z * * %Link * https://www.synchrotron-soleil.fr/en/beamlines/proxima-2a * * %End *******************************************************************************/ DEFINE INSTRUMENT SOLEIL_PX2a( E0=12.65, hfm_radius=495, vfm_radius=859, mirror_grazing_angle=4e-3, string sample="adrenaline.lau", rotX=0, rotY=0, rotZ=0, SPLITs=10) DEPENDENCY " -DMCSX_REFL_SLIST_SIZE=1024 " DECLARE %{ double calculated_angle; %} USERVARS %{ int flag_hfm; int flag_vfm; %} INITIALIZE %{ double arg= 12398.42*sqrt(3)/(2*5.4309*E0*1e3); if (fabs(arg) > 1) exit(fprintf(stderr, "ERROR: Monochromator can not reach this energy (arg=%g > 1)\n", arg)); calculated_angle = RAD2DEG*asin(arg); /* Ensure that we are running with at least 1e7 neutrons/core if not 'displaying' */ #ifndef USE_MPI #define mpi_node_count 1 #endif if (!mcdotrace) { if (mcget_ncount()<=1e7) { MPI_MASTER(printf("This instrument needs higher statistics to converge. Increasing your ncount=%llu to ",mcget_ncount())); mcset_ncount(mpi_node_count*1e7); MPI_MASTER(printf("%llu\n",mcget_ncount())); } } %} TRACE COMPONENT Origin = Progress_bar() AT (0,0,0) ABSOLUTE // Undulator U24 COMPONENT undulator = Undulator( E0=E0, dE=.1, Ee=2.75, dEe=0.001, Ie=0.5, K=1.788, Nper=80, lu=2.4e-2, sigey=9.8e-6, sigex=219.1e-6, sigepx=31.6e-6, sigepy=3.7e-6, dist=29.5, E1st=12.400) AT (0, 0, 0) RELATIVE PREVIOUS // Channel_cut Si(111) --------------------------------------------------------- // gap 6 mm COMPONENT bragg_crystal_location = Arm() AT (0,0,29.5) RELATIVE PREVIOUS COMPONENT bragg_crystal = Bragg_crystal( crystal_type=2) AT (0, 0, 0) RELATIVE PREVIOUS ROTATED (-calculated_angle, 0, 0) RELATIVE PREVIOUS COMPONENT arm = Arm() AT (0, 0, 0) RELATIVE PREVIOUS ROTATED (-calculated_angle, 0, 0) RELATIVE PREVIOUS COMPONENT bragg_crystal_two = Bragg_crystal( crystal_type=2) AT (0, 0.006, calculated_angle ? 0.006/tan(calculated_angle*DEG2RAD) : 0) RELATIVE bragg_crystal ROTATED (calculated_angle, 0, 0) RELATIVE PREVIOUS COMPONENT arm_two = Arm() AT (0, 0, 0) RELATIVE bragg_crystal_two ROTATED (calculated_angle, 0, 0) RELATIVE bragg_crystal_two COMPONENT bragg_crystal_out = E_monitor(Emin=E0-.1, Emax=E0+.1, nE=512, xwidth=0.1, yheight=0.1) AT(0,0,0.2) RELATIVE PREVIOUS // horizontal pre-focusing curved mirror (XZ -> YZ plane) ---------------------- COMPONENT hpm_location = Arm() AT (0,0,32.1-29.5-0.05) RELATIVE arm_two COMPONENT hpm_in_yz_plane = Arm() AT (0,0,0) RELATIVE hpm_location ROTATED (0,0,90) RELATIVE hpm_location COMPONENT hpm = Mirror_toroid( coating = "Ir.dat", //This needs to be Rh.dat, will need to generate the file with xraydb zdepth = 150e-3, xwidth = 15e-3, radius = 495, radius_o = 1000) AT (0,0,0) RELATIVE hpm_in_yz_plane ROTATED (mirror_grazing_angle, 0, 0) RELATIVE hpm_in_yz_plane COMPONENT hpm_takeoff = Arm() AT (0,0,0) RELATIVE hpm_location ROTATED (0, 2*mirror_grazing_angle, 0) RELATIVE hpm_location // KB pair --------------------------------------------------------------------- // could use Mirror_elliptic // incidence angle 4 mrad // KB 1st mirror (XZ plane) at 1.6m from sample // must be shifted by -2 mm on Y else beam flies underneath the mirror. COMPONENT vfm_location = Monitor_nD(xwidth=0.01, yheight=0.01, options="x y", bins=100) AT (0,0,33.9-32.1) RELATIVE hpm_takeoff COMPONENT vfm_in_xz_plane = Arm() AT (0,0,0) RELATIVE vfm_location ROTATED(0,0,-90) RELATIVE vfm_location // YZ -> XZ COMPONENT vfm = Mirror_curved( coating="Rh.txt", length=450e-3, width=0.1, radius=vfm_radius) AT (0,0,0) RELATIVE vfm_location ROTATED(0,-mirror_grazing_angle,0) RELATIVE vfm_in_xz_plane EXTEND %{ flag_vfm=SCATTERED; %} COMPONENT vfm_takeoff = COPY(vfm_location) AT (0,0,0) RELATIVE vfm_in_xz_plane ROTATED (-2*mirror_grazing_angle, 0, 0) RELATIVE vfm_location // KB 2nd mirror (YZ) at 1m from sample, shift height=4.8 mm COMPONENT hfm_location = COPY(vfm_location) AT (0,0,34.5-33.9) RELATIVE vfm_takeoff // 859 m tangential; sagital > 1 km, in YZ plane COMPONENT hfm = Mirror_curved( coating="Rh.txt", length=450e-3, width=0.1, radius=hfm_radius) AT (0,0,0) RELATIVE hfm_location ROTATED (0,-mirror_grazing_angle,0) RELATIVE hfm_location EXTEND %{ flag_hfm=SCATTERED; %} COMPONENT hfm_takeoff = COPY(vfm_location) AT (0,0,0) RELATIVE hfm_location ROTATED (0,-2*mirror_grazing_angle,0) RELATIVE hfm_location // Sample ---------------------------------------------------------------------- // we centre the beam after the KB. COMPONENT sample_stage = Arm() AT (1e-3,-1.1e-3,1) RELATIVE hfm_takeoff EXTEND %{ if (!flag_hfm || !flag_vfm) ABSORB; %} COMPONENT sample_monitor = Monitor_nD( xwidth = 0.01, yheight = 0.01, options = "x y", bins=100) AT (0, 0, 0) RELATIVE sample_stage SPLIT SPLITs COMPONENT sample = Single_crystal(reflections=sample, material_datafile="NULL", radius = .5e-4, yheight = 5e-3, p_transmit = 0, mosaic=0.1, order=1) AT (0, 0, 0) RELATIVE sample_stage ROTATED (rotX,rotY,rotZ) RELATIVE sample_stage EXTEND %{ if (!SCATTERED) ABSORB; %} COMPONENT psd4pi = PSD_monitor_4PI( nx = 180, ny = 180, filename = "psd4pi", radius = 0.1, restore_xray = 1) AT (0, 0, 0) RELATIVE sample // Detector COMPONENT Eiger9M = PSD_monitor( nx=3108, ny=3262, xwidth = 233.1e-3, yheight= 244.7e-3, filename="Eiger9M.dat" ) AT (0,0,0.12) RELATIVE sample_stage END