diff options
Diffstat (limited to 'src/powder_plot.c')
| -rw-r--r-- | src/powder_plot.c | 19 |
1 files changed, 12 insertions, 7 deletions
diff --git a/src/powder_plot.c b/src/powder_plot.c index 7d12f31b..6065da07 100644 --- a/src/powder_plot.c +++ b/src/powder_plot.c @@ -305,7 +305,8 @@ static unsigned int process_h5(struct image *image, struct histogram_info *info, } -static unsigned int process_hkl(struct image *image, char *sym, UnitCell *cell, +static unsigned int process_hkl(struct image *image, const SymOpList *sym, + UnitCell *cell, struct histogram_info *info, struct bin_stats *histdata, int q_scaling, int use_redundancy) @@ -329,7 +330,9 @@ static unsigned int process_hkl(struct image *image, char *sym, UnitCell *cell, if ( use_redundancy ) { redundancy = get_redundancy(refl); } else { - redundancy = num_equivs(h, k, l, sym); + SymOpList *sp = special_position(sym, h, k, l); + redundancy = num_equivs(sp); + free_symoplist(sp); } /* Multiply by 2 to get 1/d (in m^-1) */ @@ -734,6 +737,7 @@ int main(int argc, char *argv[]) struct hdfile *hdfile = NULL; struct bin_stats *histdata = NULL; struct histogram_info hist_info; + SymOpList *sym; /* Default settings */ hist_info.histsize = 100; @@ -765,7 +769,7 @@ int main(int argc, char *argv[]) char *pdb = NULL; char *output = NULL; char *datatype = NULL; - char *sym = NULL; + char *sym_str = NULL; /* Long options */ const struct option longopts[] = { @@ -823,7 +827,7 @@ int main(int argc, char *argv[]) break; case 'y' : - sym = strdup(optarg); + sym_str = strdup(optarg); break; case 's' : @@ -1040,9 +1044,11 @@ int main(int argc, char *argv[]) } free(pdb); - if ( sym == NULL ) { - sym = strdup("1"); + if ( sym_str == NULL ) { + sym_str = strdup("1"); } + sym = get_pointgroup(sym_str); + free(sym_str); /* Set up histogram info*/ if (hist_info.q_min <= 0.0 ) { @@ -1173,7 +1179,6 @@ int main(int argc, char *argv[]) if ( image.beam != NULL ) free(image.beam); fclose(fh); free(histdata); - free(sym); return 0; } |