diff options
| -rw-r--r-- | src/process_hkl.c | 80 |
1 files changed, 47 insertions, 33 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index f2fba11c..9b7c0dcd 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -120,7 +120,8 @@ static void plot_histogram(double *vals, int n) static void merge_pattern(RefList *model, RefList *new, int max_only, const char *sym, double *hist_vals, signed int hist_h, - signed int hist_k, signed int hist_l, int *hist_n) + signed int hist_k, signed int hist_l, int *hist_n, + int pass) { Reflection *refl; RefListIterator *iter; @@ -151,29 +152,39 @@ static void merge_pattern(RefList *model, RefList *new, int max_only, /* Get the current model intensity */ model_int = get_intensity(model_version); - /* User asked for max only? */ - if ( !max_only ) { - set_int(model_version, model_int + intensity); - } else { - if ( intensity > get_intensity(model_version) ) { - set_int(model_version, intensity); + if ( pass == 1 ) { + + /* User asked for max only? */ + if ( !max_only ) { + set_int(model_version, model_int + intensity); + } else { + if ( intensity>get_intensity(model_version) ) { + set_int(model_version, intensity); + } } - } - double dev = get_sum_squared_dev(model_version); - set_sum_squared_dev(model_version, - dev + pow(intensity-model_int, 2.0)); - /* Increase redundancy */ - int cur_redundancy = get_redundancy(model_version); - set_redundancy(model_version, cur_redundancy+1); + /* Increase redundancy */ + int cur_redundancy = get_redundancy(model_version); + set_redundancy(model_version, cur_redundancy+1); + + } else if ( pass == 2 ) { + + double dev = get_sum_squared_dev(model_version); + set_sum_squared_dev(model_version, + dev + pow(intensity-model_int, 2.0)); + + if ( hist_vals != NULL ) { + int p = *hist_n; + if ( (h==hist_h) && (k==hist_k) + && (l==hist_l) ) + { + hist_vals[p] = intensity; + *hist_n = p+1; + } - if ( hist_vals != NULL ) { - int p = *hist_n; - if ( (h==hist_h) && (k==hist_k) && (l==hist_l) ) { - hist_vals[p] = intensity; - *hist_n = p+1; } + } } @@ -277,7 +288,7 @@ static void merge_all(FILE *fh, RefList *model, int n_total_patterns, double *hist_vals, signed int hist_h, signed int hist_k, signed int hist_l, - int *hist_i) + int *hist_i, int pass) { int rval; int n_patterns = 0; @@ -310,7 +321,7 @@ static void merge_all(FILE *fh, RefList *model, merge_pattern(model, image.reflections, config_maxonly, sym, hist_vals, hist_h, hist_k, hist_l, - hist_i); + hist_i, pass); n_used++; @@ -327,7 +338,7 @@ static void merge_all(FILE *fh, RefList *model, } while ( rval == 0 ); /* Divide by counts to get mean intensity if necessary */ - if ( !config_sum && !config_maxonly ) { + if ( (pass == 1) && !config_sum && !config_maxonly ) { Reflection *refl; RefListIterator *iter; @@ -337,29 +348,32 @@ static void merge_all(FILE *fh, RefList *model, refl = next_refl(refl, iter) ) { double intensity = get_intensity(refl); - double sum_squared_dev = get_sum_squared_dev(refl); int red = get_redundancy(refl); set_int(refl, intensity / (double)red); - set_sum_squared_dev(refl, sum_squared_dev/(double)red); } } /* Calculate ESDs */ - for ( refl = first_refl(model, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) { + if ( pass == 2 ) { + for ( refl = first_refl(model, &iter); + refl != NULL; + refl = next_refl(refl, iter) ) { - double sum_squared_dev = get_sum_squared_dev(refl); - int red = get_redundancy(refl); + double sum_squared_dev = get_sum_squared_dev(refl); + int red = get_redundancy(refl); - set_esd_intensity(refl, sum_squared_dev/(double)red); + set_esd_intensity(refl, + sqrt(sum_squared_dev)/(double)red); + } } - STATUS("%i of the patterns could be used.\n", n_used); + if ( pass == 1 ) { + STATUS("%i of the patterns could be used.\n", n_used); + } } @@ -521,7 +535,7 @@ int main(int argc, char *argv[]) merge_all(fh, model, config_maxonly, config_scale, config_sum, config_startafter, config_stopafter, sym, n_total_patterns, - hist_vals, hist_h, hist_k, hist_l, &hist_i); + hist_vals, hist_h, hist_k, hist_l, &hist_i, 1); rewind(fh); if ( space_for_hist && (hist_i >= space_for_hist) ) { ERROR("Histogram array was too small!\n"); @@ -537,7 +551,7 @@ int main(int argc, char *argv[]) rewind(fh); merge_all(fh, model, config_maxonly, config_scale, 0, config_startafter, config_stopafter, sym, n_total_patterns, - NULL, 0, 0, 0, NULL); + NULL, 0, 0, 0, NULL, 2); write_reflist(output, model, cell); |