diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/compare_hkl.c | 49 | ||||
| -rw-r--r-- | src/partialator.c | 1 | ||||
| -rw-r--r-- | src/reflist-utils.c | 7 |
3 files changed, 20 insertions, 37 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 08cbabbd..0ed48311 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -265,9 +265,9 @@ int main(int argc, char *argv[]) int ncom; RefList *list1; RefList *list2; + RefList *list1_transformed; RefList *list2_transformed; RefList *ratio; - RefList *deleteme; int config_shells = 0; char *pdb = NULL; int rej1 = 0; @@ -384,9 +384,9 @@ int main(int argc, char *argv[]) } /* Find common reflections (taking symmetry into account) */ + list1_transformed = reflist_new(); list2_transformed = reflist_new(); ratio = reflist_new(); - deleteme = reflist_new(); for ( refl1 = first_refl(list1, &iter); refl1 != NULL; refl1 = next_refl(refl1, iter) ) @@ -403,11 +403,11 @@ int main(int argc, char *argv[]) get_indices(refl1, &h, &k, &l); if ( !find_equiv_in_list(list2, h, k, l, sym, &he, &ke, &le) ) { - /* No common reflection */ - add_refl(deleteme, h, k, l); continue; } + copy_data(add_refl(list1_transformed, h, k, l), refl1); + refl2 = find_refl(list2, he, ke, le); assert(refl2 != NULL); @@ -457,22 +457,7 @@ int main(int argc, char *argv[]) STATUS("%i,%i reflections: %i in common\n", num_reflections(list1), num_reflections(list2), ncom); - /* Trim reflections from 'list1' which had no equivalents in 'list2' */ - for ( refl1 = first_refl(deleteme, &iter); - refl1 != NULL; - refl1 = next_refl(refl1, iter) ) { - - signed int h, k, l; - Reflection *del; - - get_indices(refl1, &h, &k, &l); - del = find_refl(list1, h, k, l); - assert(del != NULL); - - delete_refl(del); - - } - reflist_free(deleteme); + reflist_free(list1); reflist_free(list2); /* Trimming the other way round is not necessary, @@ -480,49 +465,51 @@ int main(int argc, char *argv[]) arr2 = intensities_from_list(list2_transformed); reflist_free(list2_transformed); - R1 = stat_r1_ignore(list1, arr2, &scale_r1fi, config_unity); + R1 = stat_r1_ignore(list1_transformed, arr2, &scale_r1fi, config_unity); STATUS("R1(F) = %5.4f %% (scale=%5.2e)" " (ignoring negative intensities)\n", R1*100.0, scale_r1fi); - R1 = stat_r1_zero(list1, arr2, &scale_r1, config_unity); + R1 = stat_r1_zero(list1_transformed, arr2, &scale_r1, config_unity); STATUS("R1(F) = %5.4f %% (scale=%5.2e)" " (zeroing negative intensities)\n", R1*100.0, scale_r1); - R2 = stat_r2(list1, arr2, &scale_r2, config_unity); + R2 = stat_r2(list1_transformed, arr2, &scale_r2, config_unity); STATUS("R2(I) = %5.4f %% (scale=%5.2e)\n", R2*100.0, scale_r2); - R1i = stat_r1_i(list1, arr2, &scale_r1i, config_unity); + R1i = stat_r1_i(list1_transformed, arr2, &scale_r1i, config_unity); STATUS("R1(I) = %5.4f %% (scale=%5.2e)\n", R1i*100.0, scale_r1i); - Rdiff = stat_rdiff_ignore(list1, arr2, &scale_rdig, config_unity); + Rdiff = stat_rdiff_ignore(list1_transformed, arr2, &scale_rdig, + config_unity); STATUS("Rint(F) = %5.4f %% (scale=%5.2e)" " (ignoring negative intensities)\n", Rdiff*100.0, scale_rdig); - Rdiff = stat_rdiff_zero(list1, arr2, &scale, config_unity); + Rdiff = stat_rdiff_zero(list1_transformed, arr2, &scale, config_unity); STATUS("Rint(F) = %5.4f %% (scale=%5.2e)" " (zeroing negative intensities)\n", Rdiff*100.0, scale); - Rdiff = stat_rdiff_intensity(list1, arr2, &scale_rintint, config_unity); + Rdiff = stat_rdiff_intensity(list1_transformed, arr2, &scale_rintint, + config_unity); STATUS("Rint(I) = %5.4f %% (scale=%5.2e)\n", Rdiff*100.0, scale_rintint); - pearson = stat_pearson_i(list1, arr2); + pearson = stat_pearson_i(list1_transformed, arr2); STATUS("Pearson r(I) = %5.4f\n", pearson); - pearson = stat_pearson_f_ignore(list1, arr2); + pearson = stat_pearson_f_ignore(list1_transformed, arr2); STATUS("Pearson r(F) = %5.4f (ignoring negative intensities)\n", pearson); - pearson = stat_pearson_f_zero(list1, arr2); + pearson = stat_pearson_f_zero(list1_transformed, arr2); STATUS("Pearson r(F) = %5.4f (zeroing negative intensities)\n", pearson); if ( config_shells ) { - plot_shells(list1, arr2, scale_r1i, + plot_shells(list1_transformed, arr2, scale_r1i, cell, sym, rmin_fix, rmax_fix); } diff --git a/src/partialator.c b/src/partialator.c index ae13f147..101fe29f 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -350,7 +350,6 @@ int main(int argc, char *argv[]) /* This is the raw list of reflections */ as = asymmetric_indices(images[n_usable_patterns].reflections, sym); - optimise_reflist(as); reflist_free(images[n_usable_patterns].reflections); images[n_usable_patterns].reflections = as; diff --git a/src/reflist-utils.c b/src/reflist-utils.c index 0ae1f31b..016fa317 100644 --- a/src/reflist-utils.c +++ b/src/reflist-utils.c @@ -302,10 +302,7 @@ RefList *read_reflections_from_file(FILE *fh) if ( rval == NULL ) continue; chomp(line); - if ( strcmp(line, REFLECTION_END_MARKER) == 0 ) { - optimise_reflist(out); - return out; - } + if ( strcmp(line, REFLECTION_END_MARKER) == 0 ) return out; r = sscanf(line, "%i %i %i %f %s %f %s %i %f %f", &h, &k, &l, &intensity, phs, &sigma, ress, &cts, @@ -321,7 +318,7 @@ RefList *read_reflections_from_file(FILE *fh) double ph; char *v; - refl = add_serialised_refl(out, h, k, l); + refl = add_refl(out, h, k, l); set_int(refl, intensity); set_detector_pos(refl, 0.0, fs, ss); set_esd_intensity(refl, sigma); |