Finish transformation_check

1 files changed, 75 insertions, 19 deletions

diff --git a/tests/transformation_check.c b/tests/transformation_check.c
index 771e44fe..80324795 100644
--- a/tests/transformation_check.c
+++ b/tests/transformation_check.c
@@ -35,41 +35,97 @@
 #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;
+}
+
+
 int main(int argc, char *argv[])
 {
 	int fail = 0;
-	UnitCell *cell, *cnew, *cback;
-	UnitCellTransformation *tfn, *inv;
+	UnitCell *cell, *cref;
+	UnitCellTransformation *tfn;
 
-	cell = cell_new_from_parameters(50e-10, 55e-10, 70e-10,
+	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(1,0,0),
-	                 tfn_vector(0,0,1));
+	                 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);
 
-	cell_print(cell);
-	tfn_print(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);
 
-	cnew = cell_transform(cell, tfn);
-	cell_print(cnew);
+	/* 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);
 
-	cback = cell_transform_inverse(cnew, tfn);
-	inv = tfn_inverse(tfn);
-	tfn_print(inv);
-	cell_print(cback);
-
-	cell_get_cartesian(cell, &ax1, &ay1, &az1,
-	                         &by1, &by1, &bz1,
-	                         &cx1, &cy1, &cz1);
-	cell_get_cartesian(cback, &ax, &ay, &az, &by, &by, &bz, &cx, &cy, &cz);
+	cell_free(cell);
 
 	return fail;
 }