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-rw-r--r--src/reflist-utils.c23
1 files changed, 19 insertions, 4 deletions
diff --git a/src/reflist-utils.c b/src/reflist-utils.c
index c0784dbb..5a9ec44f 100644
--- a/src/reflist-utils.c
+++ b/src/reflist-utils.c
@@ -109,8 +109,14 @@ int check_list_symmetry(RefList *list, const SymOpList *sym)
unsigned char *flags;
Reflection *refl;
RefListIterator *iter;
+ SymOpMask *mask;
flags = flags_from_list(list);
+ mask = new_symopmask(sym);
+ if ( mask == NULL ) {
+ ERROR("Couldn't create mask for list symmetry check.\n");
+ return 1;
+ }
for ( refl = first_refl(list, &iter);
refl != NULL;
@@ -119,13 +125,19 @@ int check_list_symmetry(RefList *list, const SymOpList *sym)
int j;
int found = 0;
signed int h, k, l;
+ int n;
get_indices(refl, &h, &k, &l);
- for ( j=0; j<num_equivs(sym); j++ ) {
+ special_position(sym, mask, h, k, l);
+ n = num_equivs(sym, mask);
+ STATUS("%i equivs: %3i %3i %3i\n", n, h, k, l);
+
+ for ( j=0; j<n; j++ ) {
signed int he, ke, le;
- get_equiv(sym, j, h, k, l, &he, &ke, &le);
+ get_equiv(sym, mask, j, h, k, l, &he, &ke, &le);
+ STATUS("%3i: %3i %3i %3i\n", j, he, ke, le);
if ( abs(he) > INDMAX ) continue;
if ( abs(le) > INDMAX ) continue;
@@ -137,12 +149,15 @@ int check_list_symmetry(RefList *list, const SymOpList *sym)
if ( found > 1 ) {
free(flags);
+ free_symopmask(mask);
+ STATUS("Found %i %i %i twice\n", h, k, l);
return 1; /* Symmetry is wrong! */
}
}
free(flags);
+ free_symopmask(mask);
return 0;
}
@@ -155,11 +170,11 @@ int find_equiv_in_list(RefList *list, signed int h, signed int k,
int i;
int found = 0;
- for ( i=0; i<num_equivs( sym); i++ ) {
+ for ( i=0; i<num_equivs(sym, NULL); i++ ) {
signed int he, ke, le;
Reflection *f;
- get_equiv(sym, i, h, k, l, &he, &ke, &le);
+ get_equiv(sym, NULL, i, h, k, l, &he, &ke, &le);
f = find_refl(list, he, ke, le);
/* There must only be one equivalent. If there are more, it