diff options
Diffstat (limited to 'src/process_hkl.c')
| -rw-r--r-- | src/process_hkl.c | 40 |
1 files changed, 23 insertions, 17 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 13a5aa9d..c05adbe9 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -97,6 +97,7 @@ static void plot_histogram(double *vals, int n) if ( vals[i] < min ) min = vals[i]; } STATUS("%f %f\n", min, max); + min--; max++; for ( i=0; i<NBINS; i++ ) { histo[i] = 0; @@ -285,7 +286,7 @@ static void merge_pattern(double *model, ReflItemList *observed, add_item(sym_items, h, k, l); } - /* Increase count count */ + /* Increase count */ integrate_count(model_counts, h, k, l, 1); if ( hist_vals != NULL ) { @@ -568,6 +569,7 @@ int main(int argc, char *argv[]) double *reference_i; FILE *outfh = NULL; struct beam_params *beam = NULL; + int space_for_hist = 0; /* Long options */ const struct option longopts[] = { @@ -707,22 +709,6 @@ int main(int argc, char *argv[]) in_sym = strdup(sym); } - if ( histo != NULL ) { - int r; - r = sscanf(histo, "%i,%i,%i", &hist_h, &hist_k, &hist_l); - if ( r != 3 ) { - ERROR("Invalid indices for '--histogram'\n"); - return 1; - } - hist_vals = malloc(10*1024*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); - STATUS("%i %i %i\n", hist_h, hist_k, hist_l); - } - /* Open the data stream */ if ( strcmp(filename, "-") == 0 ) { fh = stdin; @@ -762,6 +748,23 @@ int main(int argc, char *argv[]) STATUS("There are %i patterns to process\n", n_total_patterns); rewind(fh); + if ( histo != NULL ) { + int r; + r = sscanf(histo, "%i,%i,%i", &hist_h, &hist_k, &hist_l); + if ( r != 3 ) { + ERROR("Invalid indices for '--histogram'\n"); + return 1; + } + space_for_hist = n_total_patterns * num_general_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); + STATUS("%i %i %i\n", hist_h, hist_k, hist_l); + } + hist_i = 0; merge_all(fh, &model, &observed, &counts, config_maxonly, config_scale, config_sum, @@ -771,6 +774,9 @@ int main(int argc, char *argv[]) hist_vals, hist_h, hist_k, hist_l, &hist_i, NULL, NULL, NULL, outfh); rewind(fh); + if ( space_for_hist && (hist_i >= space_for_hist) ) { + ERROR("Histogram array was too small!\n"); + } if ( hist_vals != NULL ) { STATUS("%i %i %i was seen %i times.\n", hist_h, hist_k, hist_l, |