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authorThomas White <taw@physics.org>2014-03-24 13:16:00 +0100
committerThomas White <taw@physics.org>2014-03-24 13:20:29 +0100
commit6944cee031c3b0d1758d7c79accf434d8a1ee0c4 (patch)
tree3877c5ed30b7defc239b4d1e6d079a6eb15d3c9b /src/ambigator.c
parent5d9cd6f40e08f498cc6ff852a6aba9d9b569fd20 (diff)
ambigator: Add --operator
Diffstat (limited to 'src/ambigator.c')
-rw-r--r--src/ambigator.c23
1 files changed, 23 insertions, 0 deletions
diff --git a/src/ambigator.c b/src/ambigator.c
index 70dcb631..0ea1a17a 100644
--- a/src/ambigator.c
+++ b/src/ambigator.c
@@ -66,6 +66,7 @@ static void show_help(const char *s)
" -o, --output=<filename> Output stream.\n"
" -y, --symmetry=<sym> Actual (\"target\") symmetry.\n"
" -w <sym> Apparent (\"source\" or \"twinned\") symmetry.\n"
+" --operator=<op> Ambiguity operator, e.g. \"k,h,-l\"\n"
" -n, --iterations=<n> Iterate <n> times.\n"
" --highres=<n> High resolution cutoff in A.\n"
" --lowres=<n> Low resolution cutoff in A.\n"
@@ -730,6 +731,7 @@ int main(int argc, char *argv[])
float mean_nac;
int n_threads = 1;
int config_random = 0;
+ char *operator = NULL;
/* Long options */
const struct option longopts[] = {
@@ -744,6 +746,7 @@ int main(int argc, char *argv[])
{"fg-graph", 1, NULL, 5},
{"ncorr", 1, NULL, 6},
{"start-assignments", 1, NULL, 7},
+ {"operator", 1, NULL, 8},
{"really-random", 0, &config_random, 1},
@@ -821,6 +824,10 @@ int main(int argc, char *argv[])
start_ass_fn = strdup(optarg);
break;
+ case 8 :
+ operator = strdup(optarg);
+ break;
+
case 0 :
break;
@@ -860,6 +867,12 @@ int main(int argc, char *argv[])
if ( s_sym == NULL ) return 1;
free(s_sym_str);
+ if ( (w_sym_str != NULL) && (operator != NULL) ) {
+ ERROR("Specify the apparent symmetry (-w) or the operator, "
+ "not both.\n");
+ return 1;
+ }
+
if ( w_sym_str == NULL ) {
w_sym = NULL;
amb = NULL;
@@ -874,6 +887,16 @@ int main(int argc, char *argv[])
"correct.\n");
return 1;
}
+
+ }
+
+ if ( operator ) {
+ amb = parse_symmetry_operations(operator);
+ if ( amb == NULL ) return 1;
+ set_symmetry_name(amb, "Ambiguity");
+ }
+
+ if ( amb != NULL ) {
STATUS("Ambiguity operations:\n");
describe_symmetry(amb);
if ( num_equivs(amb, NULL) != 1 ) {