aboutsummaryrefslogtreecommitdiff
path: root/tests/symmetry_check.c
diff options
context:
space:
mode:
Diffstat (limited to 'tests/symmetry_check.c')
-rw-r--r--tests/symmetry_check.c257
1 files changed, 5 insertions, 252 deletions
diff --git a/tests/symmetry_check.c b/tests/symmetry_check.c
index ba42f990..a90ed0fb 100644
--- a/tests/symmetry_check.c
+++ b/tests/symmetry_check.c
@@ -3,7 +3,11 @@
*
* Check symmetry
*
- * Copyright © 2012 Thomas White <taw@physics.org>
+ * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * a research centre of the Helmholtz Association.
+ *
+ * Authors:
+ * 2012-2014 Thomas White <taw@physics.org>
*
* This file is part of CrystFEL.
*
@@ -35,104 +39,6 @@
#include <utils.h>
-static int is_nonmirror_subgroup(SymOpList *holo, SymOpList *mero)
-{
- SymOpList *twins;
- int index;
-
- if ( !is_subgroup(holo, mero) ) return 0;
-
- twins = get_ambiguities(holo, mero);
- if ( twins == NULL ) return 0;
-
- index = num_equivs(twins, NULL);
- free_symoplist(twins);
-
- return index;
-}
-
-
-static int is_maximal_nonmirror_subgroup(SymOpList *holo, SymOpList *mero,
- SymOpList **list, int n)
-{
- int i;
- int index;
-
- index = is_nonmirror_subgroup(holo, mero);
- if ( index == 0 ) return 0;
-
- /* Try to find a group ... */
- for ( i=0; i<n; i++ ) {
-
- SymOpList *try_mero = list[i];
-
- /* ... apart from "mero" ... */
- if ( try_mero == mero ) continue;
-
- /* ... and apart from "holo" ... */
- if ( try_mero == holo ) continue;
-
- /* ... which is also a subgroup of "holo" ... */
- if ( !is_nonmirror_subgroup(holo, try_mero) ) continue;
-
- /* ... of which "mero" is also a subgroup. */
- if ( is_nonmirror_subgroup(try_mero, mero) ) return 0;
-
- }
-
- return index;
-}
-
-
-static void find_all_ambiguities(const char *first, ...)
-{
- va_list vp;
- int i;
- const char *arg;
- SymOpList *test[32];
- int n = 0;
-
- test[n++] = get_pointgroup(first);
-
- va_start(vp, first);
-
- do {
-
- arg = va_arg(vp, const char *);
- if ( arg != NULL ) {
- test[n++] = get_pointgroup(arg);
- }
-
- } while ( arg != NULL );
-
- for ( i=0; i<n; i++ ) {
-
- SymOpList *holo;
- int j;
-
- holo = test[i];
- STATUS("%7s :", symmetry_name(holo));
- for ( j=0; j<n; j++ ) {
-
- int index;
-
- if ( i == j ) continue;
-
- index = is_maximal_nonmirror_subgroup(holo, test[j],
- test, n);
- if ( index == 0 ) continue;
-
- STATUS(" %s(%i)", symmetry_name(test[j]), index);
-
- }
- STATUS("\n");
-
- }
-
- STATUS("\n");
-}
-
-
static const char *maybenot(int v)
{
if ( v ) {
@@ -177,77 +83,6 @@ static void check_pg_props(const char *pg, int answer, int centro, int *fail)
}
-static void check_subgroup(const char *ssource, const char *starget,
- int should_be_subgroup, int should_be_ambiguity,
- int n_exp, int *fail)
-{
- SymOpList *source;
- SymOpList *target;
- int sub;
-
- source = get_pointgroup(ssource);
- target = get_pointgroup(starget);
- if ( (source == NULL) || (target == NULL) ) {
- *fail = 1;
- return;
- }
-
- sub = is_subgroup(source, target);
- if ( sub != should_be_subgroup ) {
- ERROR("'%s' should%s be a subgroup of '%s', but is%s.\n",
- starget, maybenot(should_be_subgroup),
- ssource, maybenot(sub));
- *fail = 1;
- return;
- }
-
- if ( should_be_subgroup ) {
-
- SymOpList *twins;
- int nf;
- int amb = 1;
-
- twins = get_ambiguities(source, target);
- if ( twins == NULL ) amb = 0;
- if ( amb != should_be_ambiguity ) {
- ERROR("'%s' should%s be a rotational subgroup of '%s'"
- " but is%s.\n",
- starget, maybenot(should_be_ambiguity),
- ssource, maybenot(amb));
- *fail = 1;
- return;
- }
-
- if ( amb ) {
-
- describe_symmetry(twins);
- nf = num_equivs(twins, NULL);
- if ( nf != n_exp ) {
- ERROR("Expected %i operations, found %i\n",
- n_exp, nf);
- *fail = 1;
- return;
- }
-
- } else {
-
- STATUS("%15s : subgroup of %s, but no ambiguity without"
- " inversion or mirroring\n", starget, ssource);
-
-
- }
-
- } else {
-
- STATUS("%15s : not a subgroup of %s\n", starget, ssource);
-
- }
-
- free_symoplist(target);
- free_symoplist(source);
-}
-
-
int main(int argc, char *argv[])
{
int fail = 0;
@@ -310,88 +145,6 @@ int main(int argc, char *argv[])
check_pg_props( "m-3m", 48, 1, &fail);
STATUS("\n");
- /* Check some easy subgroups */
- check_subgroup("2/m", "m", 1, 1, 2, &fail);
- check_subgroup("mmm", "mm2", 1, 1, 2, &fail);
- check_subgroup("-4m2", "-4", 1, 1, 2, &fail);
- check_subgroup("-42m", "-4", 1, 1, 2, &fail);
- check_subgroup("-3m1_H", "-3_H", 1, 1, 2, &fail);
- check_subgroup("-31m_H", "-3_H", 1, 1, 2, &fail);
- check_subgroup("m-3m", "-43m", 1, 1, 2, &fail);
- check_subgroup("m-3m", "m-3", 1, 1, 2, &fail);
- check_subgroup("432", "23", 1, 1, 2, &fail);
- check_subgroup("6/m", "-3_H", 1, 1, 2, &fail);
- check_subgroup("4/m", "-4", 1, 1, 2, &fail);
- check_subgroup("622", "321_H", 1, 1, 2, &fail);
-
- /* Tetartohedral */
- check_subgroup("6/mmm", "-3_H", 1, 1, 4, &fail);
-
- /* Check some things that are valid subgroups, but no valid ambiguities
- * exist because inversions and mirrors are not allowed */
- check_subgroup("-1", "1", 1, 0, -1, &fail);
- check_subgroup("4/mmm", "4", 1, 0, -1, &fail);
- check_subgroup("m-3m", "23", 1, 0, -1, &fail);
-
- /* Check some invalid combinations */
- check_subgroup("432", "-43m", 0, 0, -1, &fail);
- check_subgroup("432", "m-3", 0, 0, -1, &fail);
-
- /* Derive all merohedral ambiguities */
- STATUS("\nMerohedral ambiguities:\n\n");
- find_all_ambiguities("1", "-1", NULL);
- find_all_ambiguities("2", "m", "2/m", NULL);
- find_all_ambiguities("mm2", "mmm", "222", NULL);
- find_all_ambiguities("4", "-4", "-42m", "-4m2", "4mm",
- "4/m", "422", "4/mmm", NULL);
- find_all_ambiguities("3_R", "32_R", "-3_R", "3m_R", "-3m_R", NULL);
- find_all_ambiguities("6", "3_H", "312_H", "321_H", "622", "-3_H",
- "3m1_H", "-6", "31m_H", "-3m1_H", "-6m2",
- "-62m", "-31m_H", "6/mmm", "6/m", "6mm", NULL);
- find_all_ambiguities("23", "432", "-43m", "m-3", "m-3m", NULL);
-
- STATUS("\nPseudo-merohedral ambiguities:\n\n");
- STATUS("Triclinic to monoclinic:\n");
- find_all_ambiguities("1", "-1",
- "2", "m", "2/m",
- NULL);
-
- STATUS("Triclinic to rhombohedral:\n");
- find_all_ambiguities("1", "-1",
- "3_R", "32_R", "-3_R", "3m_R", "-3m_R",
- NULL);
-
- STATUS("Triclinic to orthorhombic:\n");
- find_all_ambiguities("1", "-1",
- "mm2", "mmm", "222",
- NULL);
-
- STATUS("Orthorhombic to tetragonal:\n");
- find_all_ambiguities("mm2", "mmm", "222",
- "4", "-4", "-42m", "-4m2", "4mm", "4/m", "422",
- "4/mmm",
- NULL);
-
- STATUS("Monoclinic to tetragonal:\n");
-
- STATUS("All:\n");
- find_all_ambiguities("1", "-1", "2", "m", "2/m", "mm2", "mmm", "222",
- "4", "-4", "-42m", "-4m2", "4mm", "4/m", "422",
- "4/mmm", "23", "432", "-43m", "m-3", "m-3m", NULL);
-
- find_all_ambiguities("1", "-1", "3_R", "32_R", "-3_R", "3m_R", "-3m_R",
- NULL);
-
- find_all_ambiguities("1", "-1", "2", "m", "2/m", "6", "3_H", "312_H",
- "321_H", "622", "-3_H", "3m1_H", "-6", "31m_H",
- "-3m1_H", "-6m2", "-62m", "-31m_H", "6/mmm", "6/m",
- "6mm", NULL);
-
- /* Check some pseudo-meroheral subgroups */
- check_subgroup("3_R", "1", 1, 1, 3, &fail);
- check_subgroup("-3_R", "-1", 1, 1, 3, &fail);
- check_subgroup("6", "2", 1, 1, 3, &fail);
-
/* Check some weird settings */
STATUS("\nWeird settings:\n");
check_pg_props( "2_uaa", 2, 0, &fail);
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-16 13:54:33 +0000