diff options
Diffstat (limited to 'src/partial_sim.c')
| -rw-r--r-- | src/partial_sim.c | 17 |
1 files changed, 11 insertions, 6 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c index 6dafc4ba..04838552 100644 --- a/src/partial_sim.c +++ b/src/partial_sim.c @@ -63,7 +63,7 @@ static void mess_up_cell(UnitCell *cell) /* For each reflection in "partial", fill in what the intensity would be * according to "full" */ static void calculate_partials(RefList *partial, double osf, - RefList *full, const char *sym, + RefList *full, const SymOpList *sym, int random_intensities) { Reflection *refl; @@ -78,7 +78,7 @@ static void calculate_partials(RefList *partial, double osf, double p, Ip, If; get_indices(refl, &h, &k, &l); - get_asymm(h, k, l, &h, &k, &l, sym); + get_asymm(sym, h, k, l, &h, &k, &l); p = get_partiality(refl); rfull = find_refl(full, h, k, l); @@ -143,7 +143,8 @@ int main(int argc, char *argv[]) struct detector *det = NULL; struct beam_params *beam = NULL; RefList *full = NULL; - char *sym = NULL; + char *sym_str = NULL; + SymOpList *sym; UnitCell *cell = NULL; struct quaternion orientation; struct image image; @@ -194,7 +195,7 @@ int main(int argc, char *argv[]) break; case 'y' : - sym = strdup(optarg); + sym_str = strdup(optarg); break; case 'n' : @@ -246,6 +247,10 @@ int main(int argc, char *argv[]) } free(geomfile); + if ( sym_str == NULL ) sym_str = strdup("1"); + sym = get_pointgroup(sym_str); + free(sym_str); + /* Load (full) reflections */ if ( input_file != NULL ) { @@ -258,7 +263,7 @@ int main(int argc, char *argv[]) free(input_file); if ( check_list_symmetry(full, sym) ) { ERROR("The input reflection list does not appear to" - " have symmetry %s\n", sym); + " have symmetry %s\n", symmetry_name(sym)); return 1; } @@ -339,7 +344,7 @@ int main(int argc, char *argv[]) cell_free(cell); free_detector_geometry(det); free(beam); - free(sym); + free_symoplist(sym); reflist_free(full); free(image.filename); |