diff --git a/mcstas-comps/parked/Union_plus_NCrystal/NCrystal_process.comp b/mcstas-comps/parked/Union_plus_NCrystal/NCrystal_process.comp deleted file mode 100644 index c664033da4..0000000000 --- a/mcstas-comps/parked/Union_plus_NCrystal/NCrystal_process.comp +++ /dev/null @@ -1,393 +0,0 @@ -/******************************************************************************* -* Used NCrystal_sample as basis for creating a Union process that can use the * -* NCrystal library. * -* Changes by Mads Bertelsen, 13/8 2020. * -*******************************************************************************/ - -/******************************************************************************/ -/* The original code contained the following license/copyright statement: */ -/******************************************************************************/ -/* */ -/* This file is part of NCrystal (see https://mctools.github.io/ncrystal/) */ -/* */ -/* Copyright 2015-2019 NCrystal developers */ -/* */ -/* Licensed under the Apache License, Version 2.0 (the "License"); */ -/* you may not use this file except in compliance with the License. */ -/* You may obtain a copy of the License at */ -/* */ -/* http://www.apache.org/licenses/LICENSE-2.0 */ -/* */ -/* Unless required by applicable law or agreed to in writing, software */ -/* distributed under the License is distributed on an "AS IS" BASIS, */ -/* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. */ -/* See the License for the specific language governing permissions and */ -/* limitations under the License. */ -/* */ -/******************************************************************************/ -/******************************************************************************* -* -* McStas, neutron ray-tracing package -* Copyright(C) 2007 Risoe National Laboratory. -* -* %I -* Written by: NCrystal developers, converted to a Union component by Mads Bertelsen -* Date: 20.08.15 -* Version: $Revision: 0.1 $ -* Origin: NCrystal Developers (European Spallation Source ERIC and DTU Nutech) -* -* -* %D -* -* This process uses the NCrystal library as a Union process, see user documentation -* for the NCrystal_sample.comp component for more information. The process only -* uses the physics, as the Union components has a separate geometry system. -* Absorption is also handled by Union, so any absorption output from NCrystal -* is ignored. -* -* Part of the Union components, a set of components that work together and thus -* sperates geometry and physics within McStas. -* The use of this component requires other components to be used. -* -* 1) One specifies a number of processes using process components like this one -* 2) These are gathered into material definitions using Union_make_material -* 3) Geometries are placed using Union_box / Union_cylinder, assigned a material -* 4) A Union_master component placed after all of the above -* -* Only in step 4 will any simulation happen, and per default all geometries -* defined before the master, but after the previous will be simulated here. -* -* There is a dedicated manual available for the Union_components -* -* -* Original header text for NCrystal_sample.comp: -* McStas sample component for the NCrystal scattering library. Find more -* information at the NCrystal -* wiki. In particular, browse the available datafiles at Data-library -* and read about format of the configuration string expected in the "cfg" -* parameter at Using-NCrystal. -* -*

NCrystal is available under the Apache 2.0 license. Depending -* on the configuration choices, optional NCrystal modules under different -* licenses might be enabled - see About for more -* details. -* -* Algorithm: -* Described elsewhere -* -* %P -* INPUT PARAMETERS: -* cfg: [str] NCrystal material configuration string (details on this page). -* packing_factor: [1] Material packing factor -* interact_fraction: [1] How large a part of the scattering events should use this process 0-1 (sum of all processes in material = 1) -* -* OUTPUT PARAMETERS: -* NCrystal_storage // Storage used to communicate with the probability and scattering function -* -* %L -* -* %E -******************************************************************************/ - -DEFINE COMPONENT NCrystal_process // Remember to change the name of process here -DEFINITION PARAMETERS () -SETTING PARAMETERS(string cfg = "", packing_factor=1, interact_fraction=-1) -OUTPUT PARAMETERS (This_process, NCrystal_storage, effective_my_scattering, params) -DEPENDENCY "-Wl,-rpath,CMD(ncrystal-config --show libdir) -Wl,CMD(ncrystal-config --show libpath) -ICMD(ncrystal-config --show includedir)" - -SHARE -%{ -#ifndef Union -#define Union $Revision: 0.8 $ - -#include "Union_functions.c" -#include "Union_initialization.c" - -#endif - -#include "NCrystal/ncrystal.h" -#include "stdio.h" -#include "stdlib.h" -#ifndef NCMCERR2 - /* consistent/convenient error reporting */ -# define NCMCERR2(compname,msg) do { fprintf(stderr, "\nNCrystal: %s: ERROR: %s\n\n", compname, msg); exit(1); } while (0) -#endif - - static int ncsample_reported_version_union = 0; - - //Keep all instance-specific parameters on a few structs: - typedef struct { - double density_factor; - double inv_density_factor; - ncrystal_scatter_t scat; - ncrystal_process_t proc_scat, proc_abs; - int proc_scat_isoriented; - int absmode; - } ncrystalsample_t_union; - -#ifndef NCMCERR - /* more convenient form (only works in TRACE section, not in SHARE functions) */ -# define NCMCERR(msg) NCMCERR2(NAME_CURRENT_COMP,msg) -#endif - -// Very important to add a pointer to this struct in the Union_functions.c file -struct NCrystal_physics_storage_struct{ - // Variables that needs to be transfered between any of the following places: - // The initialize in this component - // The function for calculating my - // The function for calculating scattering - - // Avoid duplicates of output parameters and setting parameters in naming - ncrystalsample_t_union stored_params; - double ncrystal_convfact_vsq2ekin; - double ncrystal_convfact_ekin2vsq; -}; - -// Function for calculating my, the inverse penetration depth (for only this scattering process). -// The input for this function and its order may not be changed, but the names may be updated. -int NCrystal_physics_my(double *my, double *k_initial, union data_transfer_union data_transfer, struct focus_data_struct *focus_data) { - // *k_initial is a pointer to a simple vector with 3 doubles, k[0], k[1], k[2] which describes the wavevector - double k_mag = sqrt(k_initial[0]*k_initial[0] + k_initial[1]*k_initial[1] + k_initial[2]*k_initial[2]); - - // Normalized direction dir[3] - double dir[3]; - dir[0] = k_initial[0]/k_mag; - dir[1] = k_initial[1]/k_mag; - dir[2] = k_initial[2]/k_mag; - - // Kinetic energy - double vsq2ekin = data_transfer.pointer_to_a_NCrystal_physics_storage_struct->ncrystal_convfact_vsq2ekin; - - double ekin = vsq2ekin*K2V*k_mag*K2V*k_mag; - - double xsect_scat = 0.0; - // Call NCrystal library, xsect_scat is updated - ncrystal_crosssection(data_transfer.pointer_to_a_NCrystal_physics_storage_struct->stored_params.proc_scat, ekin, (const double(*)[3])&dir, &xsect_scat); - - double density_factor = data_transfer.pointer_to_a_NCrystal_physics_storage_struct->stored_params.density_factor; - // Convert xsect_scat to inverse penetration depth - *my = xsect_scat / density_factor; - - return 1; -}; - -// Function that provides description of a basic scattering event. -// Do not change the function signature -int NCrystal_physics_scattering(double *k_final, double *k_initial, double *weight, union data_transfer_union data_transfer, struct focus_data_struct *focus_data) { - - // Magnitude of given wavevector - double k_mag = sqrt(k_initial[0]*k_initial[0] + k_initial[1]*k_initial[1] + k_initial[2]*k_initial[2]); - - // Normalized direction dir[3] - double dir[3], dirout[3]; - dir[0] = k_initial[0]/k_mag; - dir[1] = k_initial[1]/k_mag; - dir[2] = k_initial[2]/k_mag; - - double vsq2ekin = data_transfer.pointer_to_a_NCrystal_physics_storage_struct->ncrystal_convfact_vsq2ekin; - double ekin, delta_ekin, v2, absv; - - ekin = vsq2ekin*K2V*k_mag*K2V*k_mag; - delta_ekin = 0.0; - // Call NCrystal library, dirout and delta_ekin is updated - ncrystal_genscatter(data_transfer.pointer_to_a_NCrystal_physics_storage_struct->stored_params.scat, ekin, (const double(*)[3])&dir, &dirout, &delta_ekin); - - if (delta_ekin) { - ekin += delta_ekin; - if (ekin<=0) { - //not expected to happen much, but an interaction could in principle bring the neutron to rest. - return 0; // Eqivalent to ABSORB - } - v2 = data_transfer.pointer_to_a_NCrystal_physics_storage_struct->ncrystal_convfact_ekin2vsq * ekin; - absv = sqrt(v2); - k_mag = absv*V2K; - } - - k_final[0] = dirout[0]*k_mag; - k_final[1] = dirout[1]*k_mag; - k_final[2] = dirout[2]*k_mag; - - // A pointer to k_final is returned, and the wavevector will be set to k_final after a scattering event - return 1; // return 1 is sucess, return 0 is failure, and the ray will be absorbed. - // failure should not happen, as this function will only be called when - // the cross section for the current k_initial is above zero. - - // There is access to the data_transfer from within the scattering function - // In this case the only variable is my, but it could be read by: - // double my = data_transfer.pointer_to_a_NCrystal_physics_storage_struct->my_scattering; - // One can assume that if the scattering function is running, the my fuction was - // executed just before and for the same k_initial. - -}; - -%} - -DECLARE -%{ -// Declare for this component, to do calculations on the input / store in the transported data -struct NCrystal_physics_storage_struct NCrystal_storage; // Replace NCrystal with your own name here - -// Variables needed in initialize of this function. - -// Needed for transport to the main component, will be the same for all processes -struct global_process_element_struct global_process_element; -struct scattering_process_struct This_process; - -double ncrystal_convfact_ekin2vsq; -double ncrystal_convfact_vsq2ekin; - -ncrystalsample_t_union params; - -// These lines help with future error correction, and tell other Union components -// that at least one process have been defined. -#ifndef PROCESS_DETECTOR - // Obsolete - //struct pointer_to_global_process_list global_process_list = {0,NULL}; - #define PROCESS_DETECTOR dummy -#endif -%} - -INITIALIZE -%{ - // Initialize done in the component - //Print NCrystal version + sanity check setup. - if ( NCRYSTAL_VERSION != ncrystal_version() ) { - NCMCERR("Inconsistency detected between included ncrystal.h and linked NCrystal library!"); - } - if (ncsample_reported_version_union != ncrystal_version()) { - if (ncsample_reported_version_union) { - NCMCERR("Inconsistent NCrystal library versions detected - this should normally not be possible!"); - } - ncsample_reported_version_union = ncrystal_version(); - printf( "NCrystal: McStas Union process component(s) are using version %s of the NCrystal library.\n", ncrystal_version_str()); - } - - //The following conversion factors might look slightly odd. They reflect the - //fact that the various conversion factors used in McStas and NCrystal are not - //completely consistent among each other (TODO: Follow up on this with McStas - //developers!). Also McStas's V2K*K2V is not exactly 1. All in all, this can - //give issues when a McStas user is trying to set up a narrow beam very - //precisely in an instrument file, attempting to carefully hit a certain - //narrow Bragg reflection in this NCrystal component. We can not completely - //work around all issues here, but for now, we assume that the user is - //carefully setting up things by specifying the wavelength to some source - //component. That wavelength is then converted to the McStas state pars - //(vx,vy,vz) via K2V. We thus here first use 1/K2V (and *not* V2K) to convert - //back to a wavelength, and then we use NCrystal's conversion constants to - //convert the resulting wavelength to kinetic energy needed for NCrystal's - //interfaces. - - // 0.0253302959105844428609698658024319097260896937 is 1/(4*pi^2) - ncrystal_convfact_vsq2ekin = ncrystal_wl2ekin(1.0) * 0.0253302959105844428609698658024319097260896937 / ( K2V*K2V ); - ncrystal_convfact_ekin2vsq = 1.0 / ncrystal_convfact_vsq2ekin; - - //for our sanity, zero-initialise all instance-specific data: - memset(¶ms,0,sizeof(params)); - - /* Make sure NCrystal use the McStas RNG (ok if more than one component instance does this): */ - ncrystal_setrandgen(rand01); - - /* access powder packingfactor (nb: always 1.0 for non-powders): */ - // Union change: multiplying by Union packing_factor - double packingfactor = ncrystal_decodecfg_packfact(cfg)*packing_factor; - - /* access crystal structure to get number density (natoms/volume): */ - ncrystal_info_t info = ncrystal_create_info(cfg); - - // Depending on the version of NCrystal, the number density is retrieved in - // two different ways. The preprocessor is used to switch between the two - // methods depending on the NCRYSTAL_VERSION - #if NCRYSTAL_VERSION >= 1099001 - double numberdensity = ncrystal_info_getnumberdensity(info); - if( numberdensity <= 0.0 ) - NCMCERR("Number density information is unavailable in the loaded NCrystal Info"); - ncrystal_unref(&info); - - //numberdensity is the atomic number density in units of Aa^-3=1e30m^3, and - //given that we have cross-sections in barn (1e-28m^2) and want to generate - //distances in meters with -log(R)/(numberdensity*xsect), we get the unit - //conversion factor of 0.01. We also apply the powder packing factor here (it - //is guaranteed to be non-zero): - - // Union change: In NCrystal_sample density factor is negative for easier sampling, - // but as the sampling is performed in the master we use a positive sign for the - // density factor as this is more intuitive. - params.density_factor = 0.01 / ( numberdensity * packingfactor ); - params.inv_density_factor = 1.0/params.density_factor; - - #else - unsigned cell_sg,cell_atnum; - double cell_a,cell_b,cell_c,cell_alpha,cell_beta,cell_gamma,cell_volume; - if(!ncrystal_info_getstructure(info,&cell_sg,&cell_a,&cell_b,&cell_c,&cell_alpha,&cell_beta,&cell_gamma,&cell_volume,&cell_atnum)) - NCMCERR("Structure information is unavailable in the loaded NCrystal Info"); - ncrystal_unref(&info); - - //cell_atnum/cell_volume is the atomic number density in units of - //Aa^-3=1e30m^3, and given that we have cross-sections in barn (1e-28m^2) and - //want to generate distances in meters with -log(R)/(numberdensity*xsect), we - //get the unit conversion factor of 0.01. We also apply the powder packing - //factor here (it is guaranteed to be non-zero): - - // Union change: In NCrystal_sample density factor is negative for easier sampling, - // but as the sampling is performed in the master we use a positive sign for the - // density factor as this is more intuitive. - params.density_factor = 0.01 * cell_volume / ( cell_atnum * packingfactor ); - params.inv_density_factor = 1.0/params.density_factor; - #endif - - //TODO for NC2: The density used here is in principle different from the one - //used in the Geant4 interface, which is possibly inconsistent when not using - //.ncmat files (more info at https://github.com/mctools/ncrystal/issues/9). - - //Setup scattering: - params.scat = ncrystal_create_scatter(cfg); - params.proc_scat = ncrystal_cast_scat2proc(params.scat); - params.proc_scat_isoriented = ! ncrystal_isnonoriented(params.proc_scat); - // It may be possible to get whether or not the physics is isotropic or not from the above - - //Setup absorption: - if (params.absmode) { - params.proc_abs = ncrystal_cast_abs2proc(ncrystal_create_absorption(cfg)); - if (!ncrystal_isnonoriented(params.proc_abs)) - NCMCERR("Encountered oriented NCAbsorption process which is not currently supported by this component."); - } - - NCrystal_storage.stored_params = params; - NCrystal_storage.ncrystal_convfact_vsq2ekin = ncrystal_convfact_vsq2ekin; - NCrystal_storage.ncrystal_convfact_ekin2vsq = ncrystal_convfact_ekin2vsq; - - // Need to specify if this process is isotropic - //This_process.non_isotropic_rot_index = -1; // Yes (powder) - This_process.non_isotropic_rot_index = 1; // No (single crystal) - - // Packing the data into a structure that is transported to the main component - This_process.data_transfer.pointer_to_a_NCrystal_physics_storage_struct = &NCrystal_storage; - This_process.probability_for_scattering_function = &NCrystal_physics_my; - This_process.scattering_function = &NCrystal_physics_scattering; - - // This will be the same for all process's, and can thus be moved to an include. - sprintf(This_process.name,"%s",NAME_CURRENT_COMP); - This_process.process_p_interact = interact_fraction; - rot_copy(This_process.rotation_matrix,ROT_A_CURRENT_COMP); - sprintf(global_process_element.name,"%s",NAME_CURRENT_COMP); - global_process_element.component_index = INDEX_CURRENT_COMP; - global_process_element.p_scattering_process = &This_process; - add_element_to_process_list(&global_process_list,global_process_element); - %} - -TRACE -%{ - // Trace should be empty, the simulation is done in Union_master -%} - -FINALLY -%{ - ncrystal_unref(¶ms.scat); - ncrystal_invalidate(¶ms.proc_scat);//a cast of params.scat, so just invalidate handle don't unref - if (params.absmode) - ncrystal_unref(¶ms.proc_abs); -%} - -END diff --git a/mcstas-comps/parked/Union_plus_NCrystal/Union_NCrystal_example.instr b/mcstas-comps/parked/Union_plus_NCrystal/Union_NCrystal_example.instr deleted file mode 100644 index 0e6ab77a1f..0000000000 --- a/mcstas-comps/parked/Union_plus_NCrystal/Union_NCrystal_example.instr +++ /dev/null @@ -1,115 +0,0 @@ -/******************************************************************************* -* Modified NCrystal_example to use the Union components with an NCrystal * -* process instead of their stand alone component. * -* Changes by Mads Bertelsen, 13/8 2020. * -* * -* NB: This instrument requires that the below commands are run prior to * -* compilation with mcrun or mcgui * -* 1) source $MCSTAS/ncrystal/setup.sh * -* 2) mcstas-comps/examples/Union_IncoherentPhonon_test.instr * -*******************************************************************************/ - -/******************************************************************************/ -/* The original code contained the following license/copyright statement: */ -/******************************************************************************/ -/* */ -/* This file is part of NCrystal (see https://mctools.github.io/ncrystal/) */ -/* */ -/* Copyright 2015-2019 NCrystal developers */ -/* */ -/* Licensed under the Apache License, Version 2.0 (the "License"); */ -/* you may not use this file except in compliance with the License. */ -/* You may obtain a copy of the License at */ -/* */ -/* http://www.apache.org/licenses/LICENSE-2.0 */ -/* */ -/* Unless required by applicable law or agreed to in writing, software */ -/* distributed under the License is distributed on an "AS IS" BASIS, */ -/* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. */ -/* See the License for the specific language governing permissions and */ -/* limitations under the License. */ -/* */ -/******************************************************************************/ - -DEFINE INSTRUMENT Union_NCrystal_example() - -DECLARE -%{ -%} - -INITIALIZE -%{ -%} - -TRACE - -/* Example instrument in which two NCrystal_sample component instances are used - to model respectively a Ge-511 monochromator and secondly an Yttrium-Oxide - powder sample. Source and detectors are deliberately kept very simple. - - The orientation of the monochromator and the value of the central wavelength, - lambda0, is set up in order for the neutrons at lambda0 to experience a 90 degree - Bragg reflection (thetaBragg=45 degree) on the Ge511 plane, directing the reflected - neutrons towards the sample (the d-spacing of Ge511 is 1.08876Aa): - - lambda = sin(45degree)*2*1.08876Aa = 1.539739Aa - - Note that the d-spacing, 1.08876Aa, of Ge511 can be found by the command: - - ncrystal_inspectfile --dump "Ge_sg227.ncmat" - - Alternatively, it could have been extracted programatically here in the instrument file with: - - #include "NCrystal/ncrystal.h" - ncrystal_info_t monochromator_info = ncrystal_create_info("Ge_sg227.ncmat"); - double dspacing_Ge511 = ncrystal_info_dspacing_from_hkl( monochromator_info, 5,1,1 ); - ncrystal_unref(&monochromator_info); - -*/ - -COMPONENT NCrystal_mono = NCrystal_process(cfg="Ge_sg227.ncmat;mos=0.3deg;bkgd=0" - ";dir1=@crys_hkl:5,1,1@lab:0,0,1" - ";dir2=@crys_hkl:0,1,-1@lab:0,1,0") -AT (0,0,0) ABSOLUTE - -COMPONENT NCrystal_mono_material = Union_make_material(process_string="NCrystal_mono", - my_absorption=100*2.2/181.067) -AT (0,0,0) ABSOLUTE - -COMPONENT NCrystal_sample = NCrystal_process(cfg="Y2O3_sg206_Yttrium_Oxide.ncmat;packfact=0.6") -AT (0,0,0) ABSOLUTE - -COMPONENT NCrystal_sample_material = Union_make_material(process_string="NCrystal_sample", - my_absorption=100*0.512114/1205.6) -AT (0,0,0) ABSOLUTE - -COMPONENT origin = Progress_bar() - AT (0, 0, 0) RELATIVE ABSOLUTE - -COMPONENT source = Source_div(lambda0=1.539739, dlambda=0.01, xwidth=0.001, yheight=0.001, focus_aw=1, focus_ah=1) - AT (0, 0, 0.3) RELATIVE origin - -COMPONENT mono_arm = Arm() - AT (0, 0, 0.5) RELATIVE source ROTATED (0, 45 , 0) RELATIVE source - -COMPONENT monochromator = Union_box(xwidth=0.05,yheight=0.05,zdepth=0.003, priority=1, material_string="NCrystal_mono_material", p_interact=0.2) - AT (0, 0, 0) RELATIVE mono_arm - -COMPONENT master1 = Union_master() -AT (0, 0, 0) RELATIVE mono_arm - -COMPONENT mono_out = Arm() - AT (0, 0, 0) RELATIVE mono_arm ROTATED (0, -90, 0) RELATIVE source - -COMPONENT powder_sample = Union_cylinder(yheight=0.01, radius=0.01, priority=1, material_string="NCrystal_sample_material") -AT (0, 0, 0.4) RELATIVE mono_out - -COMPONENT master2 = Union_master() -AT (0, 0, 0) RELATIVE powder_sample - -COMPONENT powder_pattern_detc = Monitor_nD( - options = "banana, angle limits=[10 170], bins=500", - radius = 0.05, yheight = 0.1) - AT (0, 0, 0) RELATIVE powder_sample - -END diff --git a/mcstas-comps/parked/Union_plus_NCrystal/Union_NCrystal_mix_example.instr b/mcstas-comps/parked/Union_plus_NCrystal/Union_NCrystal_mix_example.instr deleted file mode 100644 index 5a1e642474..0000000000 --- a/mcstas-comps/parked/Union_plus_NCrystal/Union_NCrystal_mix_example.instr +++ /dev/null @@ -1,108 +0,0 @@ -/******************************************************************************* -* Modified NCrystal_example to use the Union components with an NCrystal * -* process in addition to the stand alone NCrystal component. This example * -* exists primarily to show the two components can run together without issue. * -* Changes by Mads Bertelsen, 13/8 2020. * -* * -* NB: This instrument requires that the below commands are run prior to * -* compilation with mcrun or mcgui * -* 1) source $MCSTAS/ncrystal/setup.sh * -* 2) mcstas-comps/examples/Union_IncoherentPhonon_test.instr * -*******************************************************************************/ - -/******************************************************************************/ -/* The original code contained the following license/copyright statement: */ -/******************************************************************************/ -/* */ -/* This file is part of NCrystal (see https://mctools.github.io/ncrystal/) */ -/* */ -/* Copyright 2015-2019 NCrystal developers */ -/* */ -/* Licensed under the Apache License, Version 2.0 (the "License"); */ -/* you may not use this file except in compliance with the License. */ -/* You may obtain a copy of the License at */ -/* */ -/* http://www.apache.org/licenses/LICENSE-2.0 */ -/* */ -/* Unless required by applicable law or agreed to in writing, software */ -/* distributed under the License is distributed on an "AS IS" BASIS, */ -/* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. */ -/* See the License for the specific language governing permissions and */ -/* limitations under the License. */ -/* */ -/******************************************************************************/ - -DEFINE INSTRUMENT Union_NCrystal_mix_example() - -DECLARE -%{ -%} - -INITIALIZE -%{ -%} - -TRACE - -/* Example instrument in which two NCrystal_sample component instances are used - to model respectively a Ge-511 monochromator and secondly an Yttrium-Oxide - powder sample. Source and detectors are deliberately kept very simple. - - The orientation of the monochromator and the value of the central wavelength, - lambda0, is set up in order for the neutrons at lambda0 to experience a 90 degree - Bragg reflection (thetaBragg=45 degree) on the Ge511 plane, directing the reflected - neutrons towards the sample (the d-spacing of Ge511 is 1.08876Aa): - - lambda = sin(45degree)*2*1.08876Aa = 1.539739Aa - - Note that the d-spacing, 1.08876Aa, of Ge511 can be found by the command: - - ncrystal_inspectfile --dump "Ge_sg227.ncmat" - - Alternatively, it could have been extracted programatically here in the instrument file with: - - #include "NCrystal/ncrystal.h" - ncrystal_info_t monochromator_info = ncrystal_create_info("Ge_sg227.ncmat"); - double dspacing_Ge511 = ncrystal_info_dspacing_from_hkl( monochromator_info, 5,1,1 ); - ncrystal_unref(&monochromator_info); - -*/ - -COMPONENT NCrystal_mono = NCrystal_process(cfg="Ge_sg227.ncmat;mos=0.3deg;bkgd=0" - ";dir1=@crys_hkl:5,1,1@lab:0,0,1" - ";dir2=@crys_hkl:0,1,-1@lab:0,1,0") -AT (0,0,0) ABSOLUTE - -COMPONENT NCrystal_mono_material = Union_make_material(process_string="NCrystal_mono", - my_absorption=100*2.2/181.067) -AT (0,0,0) ABSOLUTE - -COMPONENT origin = Progress_bar() - AT (0, 0, 0) RELATIVE ABSOLUTE - -COMPONENT source = Source_div(lambda0=1.539739, dlambda=0.01, xwidth=0.001, yheight=0.001, focus_aw=1, focus_ah=1) - AT (0, 0, 0.3) RELATIVE origin - -COMPONENT mono_arm = Arm() - AT (0, 0, 0.5) RELATIVE source ROTATED (0, 45 , 0) RELATIVE source - -COMPONENT monochromator = Union_box(xwidth=0.05,yheight=0.05,zdepth=0.003, priority=1, material_string="NCrystal_mono_material") - AT (0, 0, 0) RELATIVE mono_arm - -COMPONENT master = Union_master() -AT (0,0,0) RELATIVE mono_arm - -COMPONENT mono_out = Arm() - AT (0, 0, 0) RELATIVE mono_arm ROTATED (0, -90, 0) RELATIVE source - -/* Make a cylindrical sample of loosely packed Y2O3 powder */ -COMPONENT powder_sample = NCrystal_sample(yheight=0.01, radius=0.01, - cfg="Y2O3_sg206_Yttrium_Oxide.ncmat;packfact=0.6") - AT (0, 0, 0.4) RELATIVE mono_out - -COMPONENT powder_pattern_detc = Monitor_nD( - options = "banana, angle limits=[10 170], bins=500", - radius = 0.05, yheight = 0.1) - AT (0, 0, 0) RELATIVE powder_sample - -END diff --git a/tools/Python/mccodelib/mccode_config.json.in b/tools/Python/mccodelib/mccode_config.json.in index 507a62f605..79d48d546d 100644 --- a/tools/Python/mccodelib/mccode_config.json.in +++ b/tools/Python/mccodelib/mccode_config.json.in @@ -2,6 +2,7 @@ "configuration": { "MCCODE_VERSION": "@MCCODE_VERSION@", "TERMINAL": "@TERMINAL@", + "MCCOGEN": "@FLAVOR@", "MCCODE": "@FLAVOR@", "MCRUN": "@MCCODE_PREFIX@run", "JUPYLAB": "@FLAVOR@-jupylab", diff --git a/tools/Python/mcrun/mccode.py b/tools/Python/mcrun/mccode.py index e59cf26c2b..6b2034bf25 100755 --- a/tools/Python/mcrun/mccode.py +++ b/tools/Python/mcrun/mccode.py @@ -88,7 +88,7 @@ def __init__(self, instrument_file): self.name = splitext(basename(self.path))[0] self.options = None self.params = {} - self.version = '%s %s' % (mccode_config.configuration['MCCODE'], mccode_config.configuration['MCCODE_VERSION']) + self.version = '%s %s' % (mccode_config.configuration['MCCOGEN'], mccode_config.configuration['MCCODE_VERSION']) # Setup paths if os.name == 'nt': diff --git a/tools/Python/mcrun/mcrun.py b/tools/Python/mcrun/mcrun.py index 548e0c4753..7b63b3f363 100644 --- a/tools/Python/mcrun/mcrun.py +++ b/tools/Python/mcrun/mcrun.py @@ -334,7 +334,7 @@ def is_valid(path): def expand_options(options): ''' Add extra options based on previous choices ''' # McCode version and library - options.mccode_bin = mccode_config.configuration['MCCODE'] + options.mccode_bin = mccode_config.configuration['MCCOGEN'] options.mccode_lib = mccode_config.configuration['MCCODE_LIB_DIR'] # MPI