diff options
Diffstat (limited to 'src/process_hkl.c')
| -rw-r--r-- | src/process_hkl.c | 27 |
1 files changed, 26 insertions, 1 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 14acd6b9..22cb8016 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -27,6 +27,7 @@ #include "reflections.h" #include "symmetry.h" #include "stream.h" +#include "beam-parameters.h" /* Number of divisions for intensity histograms */ @@ -44,6 +45,7 @@ static void show_help(const char *s) " -o, --output=<filename> Specify output filename for merged intensities\n" " (don't specify for no output).\n" " -p, --pdb=<filename> PDB file to use (default: molecule.pdb).\n" +" -b, --beam=<file> Get beam parameters from file (used for sigmas).\n" "\n" " --max-only Take the integrated intensity to be equal to the\n" " maximum intensity measured for that reflection.\n" @@ -564,6 +566,7 @@ int main(int argc, char *argv[]) ReflItemList *reference_items; double *reference_i; FILE *outfh = NULL; + struct beam_params *beam = NULL; /* Long options */ const struct option longopts[] = { @@ -582,6 +585,7 @@ int main(int argc, char *argv[]) {"rmerge", 0, &config_rmerge, 1}, {"outstream", 1, NULL, 'a'}, {"reference", 1, NULL, 'r'}, + {"beam", 1, NULL, 'b'}, {0, 0, NULL, 0} }; @@ -630,6 +634,15 @@ int main(int argc, char *argv[]) outstream = strdup(optarg); break; + case 'b' : + beam = get_beam_parameters(optarg); + if ( beam == NULL ) { + ERROR("Failed to load beam parameters" + " from '%s'\n", optarg); + return 1; + } + break; + case 0 : break; @@ -758,7 +771,19 @@ int main(int argc, char *argv[]) } if ( output != NULL ) { - write_reflections(output, observed, model, NULL, counts, cell); + + double adu_per_photon; + + if ( beam == NULL ) { + adu_per_photon = 167.0; + STATUS("No beam parameters file provided (use -b), " + "so I'm assuming 167.0 ADU per photon.\n"); + } else { + adu_per_photon = beam->adu_per_photon; + } + + write_reflections(output, observed, model, NULL, counts, cell, + adu_per_photon); } if ( config_rmerge ) { |