diff options
Diffstat (limited to 'src/pattern_sim.c')
| -rw-r--r-- | src/pattern_sim.c | 89 |
1 files changed, 66 insertions, 23 deletions
diff --git a/src/pattern_sim.c b/src/pattern_sim.c index 8e048b4e..f1892876 100644 --- a/src/pattern_sim.c +++ b/src/pattern_sim.c @@ -51,7 +51,6 @@ #include "hdf5-file.h" #include "detector.h" #include "peaks.h" -#include "beam-parameters.h" #include "symmetry.h" #include "reflist.h" #include "reflist-utils.h" @@ -76,7 +75,6 @@ static void show_help(const char *s) " --gpu-dev=<n> Use GPU device <n>. Omit this option to see the\n" " available devices.\n" " -g, --geometry=<file> Get detector geometry from file.\n" -" -b, --beam=<file> Get beam parameters from file.\n" " -n, --number=<N> Generate N images. Default 1.\n" " --no-images Do not output any HDF5 files.\n" " -o, --output=<filename> Output HDF5 filename. Default: sim.h5.\n" @@ -96,6 +94,11 @@ static void show_help(const char *s) " --background=<N> Add N photons of Poisson background (default 0).\n" " --template=<file> Take orientations from stream <file>.\n" " --no-fringes Exclude the side maxima of Bragg peaks.\n" +" --beam-divergence Beam divergence in radians. Default 1 mrad.\n" +" --beam-bandwidth Beam bandwidth as a fraction. Default 1%%.\n" +" --profile-radius Reciprocal space reflection profile radius in m^-1.\n" +" Default 0.001e9 m^-1\n" +" --photon-energy Photon energy in eV. Default 9000.\n" ); } @@ -266,11 +269,23 @@ int main(int argc, char *argv[]) char *template_file = NULL; Stream *st = NULL; int no_fringes = 0; + struct beam_params beam; + + /* Default beam parameters */ + beam.bandwidth = 0.01; + beam.profile_radius = 0.001e9; + beam.photon_energy = 9000.0; + + /* Beam parameters which it doesn't make sense to use here */ + beam.fluence = -1.0; + beam.beam_radius = -1.0; + beam.photon_energy_scale = 1.0; + beam.divergence = -1.0; /* (not implemented .. yet?) */ /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, - {"version", 0, NULL, 7 }, + {"version", 0, NULL, 'v'}, {"gpu", 0, &config_gpu, 1}, {"random-orientation", 0, NULL, 'r'}, {"number", 1, NULL, 'n'}, @@ -283,22 +298,26 @@ int main(int argc, char *argv[]) {"pdb", 1, NULL, 'p'}, {"output", 1, NULL, 'o'}, {"geometry", 1, NULL, 'g'}, - {"beam", 1, NULL, 'b'}, {"sample-spectrum", 1, NULL, 's'}, {"type-spectrum", 1, NULL, 'x'}, {"spectrum", 1, NULL, 'x'}, {"really-random", 0, &config_random, 1}, {"no-fringes", 0, &no_fringes, 1}, + {"gpu-dev", 1, NULL, 2}, {"min-size", 1, NULL, 3}, {"max-size", 1, NULL, 4}, {"background", 1, NULL, 5}, {"template", 1, NULL, 6}, + {"beam-bandwidth", 1, NULL, 7}, + {"profile-radius", 1, NULL, 8}, + {"photon-energy", 1, NULL, 9}, + {0, 0, NULL, 0} }; /* Short options */ - while ((c = getopt_long(argc, argv, "hrn:i:t:p:o:g:b:y:s:x:", + while ((c = getopt_long(argc, argv, "hrn:i:t:p:o:g:y:s:x:v", longopts, NULL)) != -1) { switch (c) { @@ -307,7 +326,7 @@ int main(int argc, char *argv[]) show_help(argv[0]); return 0; - case 7 : + case 'v' : printf("CrystFEL: " CRYSTFEL_VERSIONSTRING "\n"); printf(CRYSTFEL_BOILERPLATE"\n"); return 0; @@ -402,6 +421,43 @@ int main(int argc, char *argv[]) template_file = strdup(optarg); break; + case 7 : + beam.bandwidth = strtod(optarg, &rval); + if ( *rval != '\0' ) { + ERROR("Invalid beam bandwidth.\n"); + return 1; + } + if ( beam.bandwidth < 0.0 ) { + ERROR("Beam bandwidth must be positive.\n"); + return 1; + } + break; + + case 8 : + beam.profile_radius = strtod(optarg, &rval); + if ( *rval != '\0' ) { + ERROR("Invalid profile radius.\n"); + return 1; + } + if ( beam.divergence < 0.0 ) { + ERROR("Profile radius must be positive.\n"); + return 1; + } + break; + + case 9 : + beam.photon_energy = strtod(optarg, &rval); + if ( *rval != '\0' ) { + ERROR("Invalid photon energy.\n"); + return 1; + } + if ( beam.photon_energy < 0.0 ) { + ERROR("Photon energy must be positive.\n"); + return 1; + } + break; + + case 0 : break; @@ -476,19 +532,13 @@ int main(int argc, char *argv[]) ERROR("You need to specify a geometry file with --geometry\n"); return 1; } - image.det = get_detector_geometry(geometry); + image.det = get_detector_geometry(geometry, NULL); if ( image.det == NULL ) { ERROR("Failed to read detector geometry from '%s'\n", geometry); return 1; } free(geometry); - if ( beamfile == NULL ) { - ERROR("You need to specify a beam parameter file" - " with --beam\n"); - return 1; - } - if ( spectrum_str == NULL ) { STATUS("You didn't specify a spectrum type, so" " I'm using a 'tophat' spectrum.\n"); @@ -549,12 +599,6 @@ int main(int argc, char *argv[]) } - image.beam = get_beam_parameters(beamfile); - if ( image.beam == NULL ) { - ERROR("Failed to read beam parameters from '%s'\n", beamfile); - return 1; - } - /* Define image parameters */ image.width = image.det->max_fs + 1; image.height = image.det->max_ss + 1; @@ -564,10 +608,10 @@ int main(int argc, char *argv[]) return 1; } - double wl = ph_en_to_lambda(eV_to_J(image.beam->photon_energy)); + double wl = ph_en_to_lambda(eV_to_J(beam.photon_energy)); image.lambda = wl; - image.bw = image.beam->bandwidth; - image.div = image.beam->divergence; + image.bw = beam.bandwidth; + image.div = beam.divergence; image.nsamples = nsamples; free(beamfile); @@ -786,7 +830,6 @@ skip: free(image.det->panels); free(image.det); - free(image.beam); free(powder->data); free(powder); cell_free(input_cell); |