diff options
| -rw-r--r-- | src/process_hkl.c | 28 |
1 files changed, 27 insertions, 1 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 986477fb..76576a9b 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -164,6 +164,7 @@ static void merge_pattern(double *model, ReflItemList *observed, { int i; int twin; + ReflItemList *sym_items = new_items(); if ( twins != NULL ) { twin = resolve_twin(model, observed, new, items, @@ -185,7 +186,11 @@ static void merge_pattern(double *model, ReflItemList *observed, ks = item->k; ls = item->l; + /* Transform into correct side of the twin law. + * "twin" is always zero if no de-twinning is performed. */ get_general_equiv(hs, ks, ls, &h, &k, &l, holo, twin); + + /* Put into the asymmetric cell for the target group */ get_asymm(h, k, l, &h, &k, &l, mero); intensity = lookup_intensity(new, h, k, l); @@ -199,9 +204,24 @@ static void merge_pattern(double *model, ReflItemList *observed, } } + /* Already seen this reflection in this pattern? Complain. */ + if ( !find_item(sym_items, h, k, l) ) { + /* Add the asymmetric version of this reflection to our + * temporary list. One reflection (in the asymmetric + * unit) may appear more than once per pattern if + * symmetrically related reflections are present. + * That's fine... */ + } add_item(sym_items, h, k, l); + + /* Increase count count */ integrate_count(model_counts, h, k, l, 1); } + + /* Dump the reflections in this pattern into the overall list */ + union_items(observed, sym_items); + + delete_items(sym_items); } @@ -261,8 +281,8 @@ static void merge_all(FILE *fh, double **pmodel, ReflItemList **pobserved, if ( n_patterns == config_stopafter ) break; + /* Reset for the next pattern */ n_patterns++; - union_items(observed, items); clear_items(items); progress_bar(n_patterns, n_total_patterns, "Merging"); @@ -284,13 +304,19 @@ static void merge_all(FILE *fh, double **pmodel, ReflItemList **pobserved, r = sscanf(line, "%i %i %i %f", &h, &k, &l, &intensity); if ( r != 4 ) continue; + /* Not interested in the central beam */ if ( (h==0) && (k==0) && (l==0) ) continue; + /* The same raw indices (before mapping into the asymmetric + * unit should not turn up twice in one pattern. */ if ( find_item(items, h, k, l) != 0 ) { ERROR("More than one measurement for %i %i %i in" " pattern number %i\n", h, k, l, n_patterns); } set_intensity(new_pattern, h, k, l, intensity); + + /* NB: This list contains raw indices, before working out + * where they belong in the asymmetric unit. */ add_item(items, h, k, l); } while ( rval != NULL ); |