diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/ambigator.c | 23 |
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 ) { |