diff options
| author | Thomas White <taw@physics.org> | 2011-07-20 17:53:27 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:33 +0100 |
| commit | b143429764665a75dd3baf8c5115bf8553d18d71 (patch) | |
| tree | aee21b359e82c9c107e5f82de43c2d703c45538b /src/reflist-utils.c | |
| parent | 012073a3be1bb523588b83d8be0589a5d00676aa (diff) | |
Symmetry stuff
Diffstat (limited to 'src/reflist-utils.c')
| -rw-r--r-- | src/reflist-utils.c | 23 |
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 |