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authorThomas White <taw@bitwiz.org.uk>2010-07-21 16:34:24 -0400
committerThomas White <taw@physics.org>2012-02-22 15:26:54 +0100
commit8431193a77077f6bb0c136b902df4b0604deda88 (patch)
treed7acff0ea63718ac39ac12705a56d10ff23c902d /src/process_hkl.c
parent6a6ca3f4ff5ea8ccc22edca441a67c6598f9c69b (diff)
process_hkl: Don't resolve twins/inversion unless requested
Diffstat (limited to 'src/process_hkl.c')
-rw-r--r--src/process_hkl.c42
1 files changed, 24 insertions, 18 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c
index 6d17349e..ec23e1cd 100644
--- a/src/process_hkl.c
+++ b/src/process_hkl.c
@@ -379,6 +379,7 @@ int main(int argc, char *argv[])
ReflItemList *twins;
ReflItemList *observed;
int i;
+ const char *holo = NULL;
/* Long options */
const struct option longopts[] = {
@@ -442,31 +443,36 @@ int main(int argc, char *argv[])
pdb = strdup("molecule.pdb");
}
- if ( sym == NULL ) {
- sym = strdup("1");
- }
-
cell = load_cell_from_pdb(pdb);
free(pdb);
/* Show useful symmetry information */
- const char *holo = get_holohedral(sym);
- int np = num_general_equivs(holo) / num_general_equivs(sym);
- if ( np > 1 ) {
-
- STATUS("Resolving point group %s into %s (%i possibilities)\n",
- holo, sym, np);
- /* Get the list of twin/Bijvoet possibilities */
- twins = get_twin_possibilities(holo, sym);
- STATUS("Twin/inversion operation indices (from %s) are:", holo);
- for ( i=0; i<num_items(twins); i++ ) {
- STATUS(" %i", get_item(twins, i)->op);
- }
- STATUS("\n");
+ if ( sym != NULL ) {
+ holo = get_holohedral(sym);
+ int np = num_general_equivs(holo) / num_general_equivs(sym);
+ if ( np > 1 ) {
+
+ STATUS("Resolving point group %s into %s "
+ "(%i possibilities)\n",
+ holo, sym, np);
+ /* Get the list of twin/Bijvoet possibilities */
+ twins = get_twin_possibilities(holo, sym);
+ STATUS("Twin/inversion operation indices from %s are:",
+ holo);
+ for ( i=0; i<num_items(twins); i++ ) {
+ STATUS(" %i", get_item(twins, i)->op);
+ }
+ STATUS("\n");
+ } else {
+ STATUS("No twin/inversion resolution necessary.\n");
+ twins = NULL;
+ }
} else {
- STATUS("No twin/inversion resolution necessary.\n");
+ STATUS("Not performing any twin/inversion resolution.\n");
twins = NULL;
+ sym = strdup("1");
+ holo = strdup("1");
}
/* Open the data stream */