Merge branch 'tom/symmetry'

1 files changed, 176 insertions, 0 deletions

diff --git a/tests/transformation_check.c b/tests/transformation_check.c
new file mode 100644
index 00000000..7d25aa04
--- /dev/null
+++ b/tests/transformation_check.c
@@ -0,0 +1,176 @@
+/*
+ * transformation_check.c
+ *
+ * Check that unit cell transformations work
+ *
+ * Copyright © 2012 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 <cell.h>
+#include <cell-utils.h>
+
+
+static int check_transformation(UnitCell *cell, UnitCellTransformation *tfn)
+{
+	UnitCell *cnew, *cback;
+	UnitCellTransformation *inv;
+	double a[9], b[9];
+	int i;
+	int fail = 0;
+
+	cnew = cell_transform(cell, tfn);
+
+	cback = cell_transform_inverse(cnew, tfn);
+
+	cell_get_cartesian(cell, &a[0], &a[1], &a[2],
+	                         &a[3], &a[4], &a[5],
+	                         &a[6], &a[7], &a[8]);
+	cell_get_cartesian(cback, &b[0], &b[1], &b[2],
+	                          &b[3], &b[4], &b[5],
+	                          &b[6], &b[7], &b[8]);
+	for ( i=0; i<9; i++ ) {
+		if ( !within_tolerance(a[i], b[i], 0.1) ) {
+			fail = 1;
+			STATUS("%e %e\n", a[i], b[i]);
+		}
+	}
+
+	if ( fail ) {
+		ERROR("Original cell not recovered after transformation:\n");
+		cell_print(cell);
+		tfn_print(tfn);
+		inv = tfn_inverse(tfn);
+		tfn_print(inv);
+		cell_print(cback);
+	}
+
+	return fail;
+}
+
+
+static int check_identity(UnitCell *cell, UnitCellTransformation *tfn)
+{
+	UnitCell *cnew;
+	double a[9], b[9];
+	int i;
+	int fail = 0;
+
+	cnew = cell_transform(cell, tfn);
+
+	cell_get_cartesian(cell, &a[0], &a[1], &a[2],
+	                         &a[3], &a[4], &a[5],
+	                         &a[6], &a[7], &a[8]);
+	cell_get_cartesian(cnew, &b[0], &b[1], &b[2],
+	                         &b[3], &b[4], &b[5],
+	                         &b[6], &b[7], &b[8]);
+	for ( i=0; i<9; i++ ) {
+		if ( !within_tolerance(a[i], b[i], 0.1) ) {
+			fail = 1;
+			STATUS("%e %e\n", a[i], b[i]);
+		}
+	}
+
+	if ( fail ) {
+		ERROR("Original cell not recovered after transformation:\n");
+		cell_print(cell);
+		tfn_print(tfn);
+		cell_print(cnew);
+	}
+
+	return fail;
+}
+
+
+int main(int argc, char *argv[])
+{
+	int fail = 0;
+	UnitCell *cell, *cref;
+	UnitCellTransformation *tfn;
+
+	cref = cell_new_from_parameters(50e-10, 55e-10, 70e-10,
+	                                deg2rad(67.0),
+	                                deg2rad(70.0),
+	                                deg2rad(77.0));
+	if ( cref == NULL ) return 1;
+
+	cell = cell_rotate(cref, random_quaternion());
+	if ( cell == NULL ) return 1;
+	cell_free(cref);
+
+	/* Permutation of axes */
+	tfn = tfn_identity();
+	if ( tfn == NULL ) return 1;
+	tfn_combine(tfn, tfn_vector(0,1,0),
+	                 tfn_vector(0,0,1),
+	                 tfn_vector(1,0,0));
+	fail += check_transformation(cell, tfn);
+	tfn_free(tfn);
+
+	/* Doubling of cell in one direction */
+	tfn = tfn_identity();
+	if ( tfn == NULL ) return 1;
+	tfn_combine(tfn, tfn_vector(2,0,0),
+	                 tfn_vector(0,1,0),
+	                 tfn_vector(0,0,1));
+	fail += check_transformation(cell, tfn);
+	tfn_free(tfn);
+
+	/* Diagonal supercell */
+	tfn = tfn_identity();
+	if ( tfn == NULL ) return 1;
+	tfn_combine(tfn, tfn_vector(1,1,0),
+	                 tfn_vector(0,1,0),
+	                 tfn_vector(0,0,1));
+	fail += check_transformation(cell, tfn);
+	tfn_free(tfn);
+
+	/* Crazy */
+	tfn = tfn_identity();
+	if ( tfn == NULL ) return 1;
+	tfn_combine(tfn, tfn_vector(1,1,0),
+	                 tfn_vector(0,1,0),
+	                 tfn_vector(0,1,1));
+	fail += check_transformation(cell, tfn);
+	tfn_free(tfn);
+
+	/* Identity in two parts */
+	tfn = tfn_identity();
+	if ( tfn == NULL ) return 1;
+	tfn_combine(tfn, tfn_vector(0,0,1),
+	                 tfn_vector(0,1,0),
+	                 tfn_vector(-1,0,0));
+	tfn_combine(tfn,  tfn_vector(0,0,-1),
+	                  tfn_vector(0,1,0),
+	                  tfn_vector(1,0,0));
+	fail += check_identity(cell, tfn);
+	tfn_free(tfn);
+
+	cell_free(cell);
+
+	return fail;
+}