/******************************************************************************* * McXtrace instrument definition URL=http://www.mcxtrace.org * * Instrument: Pump_probe * * %Identification * Written by: Erik B Knudsen * Date: \today * Origin: DTU Fysik * Version: 0.2 * %INSTRUMENT_SITE: DTU * * Design study of a pump and probe type instrument. The sample is an excitable molecule * * Instrument short description * * %Description * Instrument longer description (type, elements, usage...) * * %Example: Pump_probe.instr Dt=2e-9 Detector: 1dpsd_I=1.7077e-28 * * %Parameters * excitation_prob: [1] Fraction of the molecules in solution that are excited at t=0. * Dt: [1] Time delay between laser pulse exciting the sample and the x-ray pulse. * PMN: [deg.] Minimum scatterign angle to be sampled * PMX: [deg.] Maximum scattering angle to be sampled * * %End *******************************************************************************/ /* Change name of instrument and input parameters with default values */ DEFINE INSTRUMENT Pump_probe(excitation_prob=0.2, Dt=100e-9, PMN=0, PMX=45) /* The DECLARE section allows us to declare variables or small */ /* functions in C syntax. These may be used in the whole instrument. */ DECLARE %{ %} /* The INITIALIZE section is executed when the simulation starts */ /* (C code). You may use them as component parameter values. */ INITIALIZE %{ %} /* Here comes the TRACE section, where the actual */ /* instrument is defined as a sequence of components. */ TRACE /* The Arm() class component defines reference points and orientations */ /* in 3D space. Every component instance must have a unique name. Here, */ /* Origin is used. This Arm() component is set to define the origin of */ /* our global coordinate system (AT (0,0,0) ABSOLUTE). It may be used */ /* for further RELATIVE reference, Other useful keywords are : ROTATED */ /* EXTEND GROUP PREVIOUS. Also think about adding an xray source ! */ /* Progress_bar is an Arm displaying simulation progress. */ COMPONENT Origin = Progress_bar() AT (0,0,0) ABSOLUTE COMPONENT src=Source_pt(focus_xw=1e-4,focus_yh=1e-4,dist=10,E0=7.5, dE=0.0005, gauss=1, flux=1) AT(0,0,0) RELATIVE Origin COMPONENT emon_src=E_monitor(filename="emon_src",xwidth=0.01,yheight=0.01,Emin=7.49,Emax=7.51) AT(0,0,1e-3) RELATIVE PREVIOUS COMPONENT lmon_src=L_monitor(filename="lmon_src",xwidth=0.01,yheight=0.01, Lmin=0.8,Lmax=10) AT(0,0,1e-3) RELATIVE PREVIOUS COMPONENT ap1 = Slit( xwidth = 2e-2, yheight = 2e-2) AT (0, 0, 10) RELATIVE src COMPONENT pulse_shape_chop = Chopper_simple( t0 = -0.5/M_C, T = 20e-6, tau = 100e-12, xwidth = 1e-4, yheight = 1e-4, isfirst = 1) AT (0, 0, 0.5) RELATIVE ap1 COMPONENT sample_pos = Arm() AT (0,0,0.5) RELATIVE PREVIOUS COMPONENT sample=Molecule_2state( nq=512,state_0_file="Fe_bpy_GS_DFT.txt",state_1_file="Fe_bpy_ES_DFT.txt",radius=0.01, psimin=PMN*DEG2RAD, psimax=PMX*DEG2RAD, etamin=-1*DEG2RAD,etamax=1*DEG2RAD, t_relax=600e-12, delta_t=Dt, excitation_yield=excitation_prob ) AT(0,0,0) RELATIVE sample_pos EXTEND %{ if (!SCATTERED) ABSORB; %} COMPONENT psd4pi=PSD_monitor_4PI( restore_xray=1,radius=0.3,filename="4pi.dat") AT(0,0,0) RELATIVE PREVIOUS COMPONENT bananapsd=Monitor_nD( options="banana theta limits=[0,45] bins=201", filename="bananapsd", radius=0.49, yheight=0.02) AT(0,0,0) RELATIVE PREVIOUS COMPONENT 1dpsd=PSD_monitor( restore_xray=1,yheight=0.02,xmin=0,xmax=0.5,nx=200,ny=1,filename="linepsd.dat") AT(0,0,.5) RELATIVE PREVIOUS /* This section is executed when the simulation ends (C code). Other */ /* optional sections are : SAVE */ FINALLY %{ %} /* The END token marks the instrument definition end */ END