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authorThomas White <taw@physics.org>2012-09-26 12:18:19 +0200
committerThomas White <taw@physics.org>2012-10-02 15:02:12 +0200
commita670d325edde9b4580ef31afaad988456660c4ff (patch)
tree1c44398196fcc686176e5719df52b9622cfab51b /tests
parent5b20bb5f7c5815ffa1aad3080269c519e0b8283f (diff)
Finish transformation_check
Diffstat (limited to 'tests')
-rw-r--r--tests/transformation_check.c94
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;
}