diff options
Diffstat (limited to 'src/process_hkl.c')
| -rw-r--r-- | src/process_hkl.c | 25 |
1 files changed, 14 insertions, 11 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 731344cb..06c5a54b 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -118,7 +118,7 @@ static void plot_histogram(double *vals, int n) static void merge_pattern(RefList *model, RefList *new, int max_only, - const char *sym, + const SymOpList *sym, double *hist_vals, signed int hist_h, signed int hist_k, signed int hist_l, int *hist_n, int pass) @@ -138,7 +138,7 @@ static void merge_pattern(RefList *model, RefList *new, int max_only, get_indices(refl, &h, &k, &l); /* Put into the asymmetric unit for the target group */ - get_asymm(h, k, l, &h, &k, &l, sym); + get_asymm(sym, h, k, l, &h, &k, &l); model_version = find_refl(model, h, k, l); if ( model_version == NULL ) { @@ -209,7 +209,7 @@ enum { }; -static void scale_intensities(RefList *model, RefList *new, const char *sym) +static void scale_intensities(RefList *model, RefList *new, const SymOpList *sym) { double s; double top = 0.0; @@ -235,7 +235,7 @@ static void scale_intensities(RefList *model, RefList *new, const char *sym) model_version = find_refl(model, h, k, l); if ( model_version == NULL ) continue; - get_asymm(h, k, l, &hu, &ku, &lu, sym); + get_asymm(sym, h, k, l, &hu, &ku, &lu); i1 = get_intensity(model_version); i2 = get_intensity(refl); @@ -294,7 +294,7 @@ static void scale_intensities(RefList *model, RefList *new, const char *sym) static void merge_all(FILE *fh, RefList *model, int config_maxonly, int config_scale, int config_sum, int config_startafter, int config_stopafter, - const char *sym, + const SymOpList *sym, int n_total_patterns, double *hist_vals, signed int hist_h, signed int hist_k, signed int hist_l, @@ -416,7 +416,8 @@ int main(int argc, char *argv[]) int config_sum = 0; int config_scale = 0; unsigned int n_total_patterns; - char *sym = NULL; + char *sym_str = NULL; + SymOpList *sym; char *pdb = NULL; char *histo = NULL; signed int hist_h, hist_k, hist_l; @@ -473,7 +474,7 @@ int main(int argc, char *argv[]) break; case 'y' : - sym = strdup(optarg); + sym_str = strdup(optarg); break; case 'g' : @@ -518,7 +519,9 @@ int main(int argc, char *argv[]) cell = NULL; } - if ( sym == NULL ) sym = strdup("1"); + if ( sym_str == NULL ) sym_str = strdup("1"); + sym = get_pointgroup(sym_str); + free(sym_str); /* Open the data stream */ if ( strcmp(filename, "-") == 0 ) { @@ -550,13 +553,13 @@ int main(int argc, char *argv[]) ERROR("Invalid indices for '--histogram'\n"); return 1; } - space_for_hist = n_total_patterns * num_general_equivs(sym); + space_for_hist = n_total_patterns * num_equivs(sym); hist_vals = malloc(space_for_hist * sizeof(double)); free(histo); STATUS("Histogramming %i %i %i -> ", hist_h, hist_k, hist_l); /* Put into the asymmetric cell for the target group */ - get_asymm(hist_h, hist_k, hist_l, - &hist_h, &hist_k, &hist_l, sym); + get_asymm(sym, hist_h, hist_k, hist_l, + &hist_h, &hist_k, &hist_l); STATUS("%i %i %i\n", hist_h, hist_k, hist_l); } |