diff options
| author | Thomas White <taw@physics.org> | 2010-06-29 17:27:43 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:26:51 +0100 |
| commit | 5bc4a6971f6ed08bc63f685cf39994d836af19d3 (patch) | |
| tree | e89421bda0042292633adf1d06589ce965c01a9b /src/process_hkl.c | |
| parent | e27c9f1e9cc53c335910ee0d195910e9d4aa6ad6 (diff) | |
process_hkl: Merge with symmetry
Diffstat (limited to 'src/process_hkl.c')
| -rw-r--r-- | src/process_hkl.c | 17 |
1 files changed, 11 insertions, 6 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index deeb77f5..86bb92cd 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -26,6 +26,7 @@ #include "sfac.h" #include "reflections.h" #include "likelihood.h" +#include "symmetry.h" /* Number of divisions for R vs |q| graphs */ @@ -188,21 +189,25 @@ static void process_reflections(double *ref, unsigned int *counts, static void merge_pattern(double *model, const double *new, unsigned int *model_counts, - ReflItemList *items, int mo, int sum) + ReflItemList *items, int mo, int sum, + const char *symm) { int i; for ( i=0; i<num_items(items); i++ ) { double intensity; + signed int hs, ks, ls; signed int h, k, l; struct refl_item *item; item = get_item(items, i); - h = item->h; - k = item->k; - l = item->l; + hs = item->h; + ks = item->k; + ls = item->l; + + get_asymm(hs, ks, ls, &h, &k, &l, symm); intensity = lookup_intensity(new, h, k, l); @@ -268,7 +273,7 @@ int main(int argc, char *argv[]) {"sum", 0, &config_sum, 1}, {"detwin", 0, &config_detwin, 1}, {"scale", 0, &config_scale, 1}, - {"symmetry", 0, NULL, 'y'}, + {"symmetry", 1, NULL, 'y'}, {"pdb", 1, NULL, 'p'}, {0, 0, NULL, 0} }; @@ -413,7 +418,7 @@ int main(int argc, char *argv[]) /* Start of second or later pattern */ merge_pattern(model, new_pattern, model_counts, - items, config_maxonly, config_sum); + items, config_maxonly, config_sum, sym); if ( (trueref != NULL) && config_every && (n_patterns % config_every == 0) ) { |