diff options
| -rw-r--r-- | src/compare_hkl.c | 78 |
1 files changed, 60 insertions, 18 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index feb79879..5812cad2 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -1438,6 +1438,8 @@ int main(int argc, char *argv[]) list1 = asymmetric_indices(list1_raw, sym); list2 = asymmetric_indices(list2_raw, sym); + reflist_free(list1_raw); + reflist_free(list2_raw); /* Select reflections to be used */ ncom = 0; @@ -1521,12 +1523,58 @@ int main(int argc, char *argv[]) } } - if ( (fom == FOM_CCANO) || (fom == FOM_CRDANO) - || (fom == FOM_RANO) || (fom == FOM_RANORSPLIT) ) + refl1_acc = add_refl(list1_acc, h, k, l); + copy_data(refl1_acc, refl1); + set_intensity(refl1_acc, val1); + + refl2_acc = add_refl(list2_acc, h, k, l); + copy_data(refl2_acc, refl2); + set_intensity(refl2_acc, val2); + + if ( val1 > max_I ) max_I = val1; + if ( val1 < min_I ) min_I = val1; + + ncom++; + + } + + reflist_free(list1); + reflist_free(list2); + + /* For anomalous figures of merit, we additionally require that we have + * all the Bijvoet pairs after the above rejection tests */ + if ( (fom == FOM_CCANO) || (fom == FOM_CRDANO) + || (fom == FOM_RANO) || (fom == FOM_RANORSPLIT) ) + { + list1 = list1_acc; + list2 = list2_acc; + list1_acc = reflist_new(); + list2_acc = reflist_new(); + + min_I = +INFINITY; + max_I = -INFINITY; + ncom = 0; + + for ( refl1 = first_refl(list1, &iter); + refl1 != NULL; + refl1 = next_refl(refl1, iter) ) { Reflection *refl1_bij = NULL; Reflection *refl2_bij = NULL; + signed int h, k, l; signed int hb, kb, lb; + Reflection *refl1_acc; + Reflection *refl2_acc; + Reflection *refl2; + double val1, val2; + + get_indices(refl1, &h, &k, &l); + + refl2 = find_refl(list2, h, k, l); + assert(refl2 != NULL); + + val1 = get_intensity(refl1); + val2 = get_intensity(refl2); if ( is_centric(h, k, l, sym) ) { ncen++; @@ -1549,21 +1597,20 @@ int main(int argc, char *argv[]) nbij++; continue; } - } - refl1_acc = add_refl(list1_acc, h, k, l); - copy_data(refl1_acc, refl1); - set_intensity(refl1_acc, val1); + refl1_acc = add_refl(list1_acc, h, k, l); + copy_data(refl1_acc, refl1); + set_intensity(refl1_acc, val1); - refl2_acc = add_refl(list2_acc, h, k, l); - copy_data(refl2_acc, refl2); - set_intensity(refl2_acc, val2); + refl2_acc = add_refl(list2_acc, h, k, l); + copy_data(refl2_acc, refl2); + set_intensity(refl2_acc, val2); - if ( val1 > max_I ) max_I = val1; - if ( val1 < min_I ) min_I = val1; - - ncom++; + if ( val1 > max_I ) max_I = val1; + if ( val1 < min_I ) min_I = val1; + ncom++; + } } gsl_set_error_handler_off(); @@ -1611,11 +1658,6 @@ int main(int argc, char *argv[]) " (%.2f to %.2f Angstroms).\n", rmin/1e9, rmax/1e9, 1e10/rmin, 1e10/rmax); - reflist_free(list1_raw); - reflist_free(list2_raw); - reflist_free(list1); - reflist_free(list2); - if ( rmin_fix >= 0.0 ) { rmin = rmin_fix; } |