Split out ambiguity tests to "ambi_check"

3 files changed, 315 insertions, 252 deletions

diff --git a/tests/.gitignore b/tests/.gitignore
index 1f76a5d5..53b6f706 100644
--- a/tests/.gitignore
+++ b/tests/.gitignore
@@ -13,3 +13,4 @@ cell_check
 ring_check
 .dirstamp
 prof2d_check
+ambi_check
diff --git a/tests/ambi_check.c b/tests/ambi_check.c
new file mode 100644
index 00000000..287249eb
--- /dev/null
+++ b/tests/ambi_check.c
@@ -0,0 +1,309 @@
+/*
+ * ambi_check.c
+ *
+ * Check indexing ambiguities
+ *
+ * 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.
+ *
+ * CrystFEL is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, either version 3 of the License, or
+ * (at your option) any later version.
+ *
+ * CrystFEL is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with CrystFEL.  If not, see <http://www.gnu.org/licenses/>.
+ *
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <stdlib.h>
+#include <stdio.h>
+#include <stdarg.h>
+
+#include <symmetry.h>
+#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 ) {
+		return "";
+	} else {
+		return " not";
+	}
+}
+
+
+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;
+
+	/* 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 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);
+
+	/* 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_subgroup("422",  "222", 1, 1,  2, &fail);
+
+	return fail;
+}
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);