Finish symmetry tests and update table one last time

1 files changed, 153 insertions, 15 deletions

diff --git a/tests/symmetry_check.c b/tests/symmetry_check.c
index a83b0d53..2e47bf83 100644
--- a/tests/symmetry_check.c
+++ b/tests/symmetry_check.c
@@ -17,11 +17,72 @@
 
 #include <stdlib.h>
 #include <stdio.h>
+#include <stdarg.h>
 
 #include "../src/symmetry.h"
 #include "../src/utils.h"
 
 
+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++ ) {
+
+			SymOpList *twins;
+
+			if ( i == j ) continue;
+
+			if ( !is_subgroup(holo, test[j]) ) continue;
+
+			twins = get_ambiguities(holo, test[j]);
+			if ( twins == NULL ) continue;
+
+			if ( num_equivs(twins, NULL) == 1 ) {
+				free_symoplist(twins);
+				continue;
+			}
+
+			if ( num_equivs(twins, NULL) == 2 ) {
+				STATUS(" %5s ", symmetry_name(test[j]));
+			} else {
+				STATUS(" %5s*", symmetry_name(test[j]));
+			}
+
+		}
+		STATUS("\n");
+
+	}
+
+	STATUS("\n");
+}
+
+
 static const char *maybenot(int v)
 {
 	if ( v ) {
@@ -66,11 +127,12 @@ 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 *fail)
+                           int should_be_subgroup, int should_be_ambiguity,
+                           int n_exp, int *fail)
 {
 	SymOpList *source;
 	SymOpList *target;
-	SymOpList *twins;
+	int sub;
 
 	source = get_pointgroup(ssource);
 	target = get_pointgroup(starget);
@@ -79,8 +141,56 @@ static void check_subgroup(const char *ssource, const char *starget,
 		return;
 	}
 
-	twins = get_ambiguities(source, target);
-	describe_symmetry(twins);
+	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);
@@ -145,20 +255,48 @@ int main(int argc, char *argv[])
 	check_pg_props(   "23",  12,  0, &fail);
 	check_pg_props(  "m-3",  24,  1, &fail);
 	check_pg_props(  "432",  24,  0, &fail);
-	check_pg_props( "-432",  24,  0, &fail);
+	check_pg_props( "-43m",  24,  0, &fail);
 	check_pg_props( "m-3m",  48,  1, &fail);
 	STATUS("\n");
 
-	check_subgroup("2/m", "m", &fail);
-	check_subgroup("mmm", "mm2", &fail);
-	check_subgroup("-4m2", "-4", &fail);
-	check_subgroup("-42m", "-4", &fail);
-	check_subgroup("-3m1_H", "-3_H", &fail);
-	check_subgroup("-31m_H", "-3_H", &fail);
-	check_subgroup("6/mmm", "-3_H", &fail);
-	check_subgroup("-432", "m-3m", &fail);
-	check_subgroup("m-3", "m-3m", &fail);
-	check_subgroup("23", "432", &fail);
+	/* 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);
+
+	/* 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);
 
 	return fail;
 }