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authorThomas White <taw@physics.org>2017-09-06 14:48:29 +0200
committerThomas White <taw@physics.org>2017-09-06 14:58:43 +0200
commitab4b7140c160f84d9c0bc5ecfeb5efd51651d82e (patch)
tree80c8904128a63a37590a33f1a31d4962a60482bc
parent7a5880127600eb823f743e40b8f5bd55b983e170 (diff)
tests/transformation_check: Check lots more things
-rw-r--r--tests/transformation_check.c222
1 files changed, 214 insertions, 8 deletions
diff --git a/tests/transformation_check.c b/tests/transformation_check.c
index 3affb652..2e7e7378 100644
--- a/tests/transformation_check.c
+++ b/tests/transformation_check.c
@@ -39,18 +39,152 @@
#include <cell-utils.h>
-static int check_transformation(UnitCell *cell, UnitCellTransformation *tfn)
+#define MAX_REFLS (10*1024)
+
+static struct rvec *all_refls(UnitCell *cell, double max_r, int *n)
+{
+ double asx, asy, asz;
+ double bsx, bsy, bsz;
+ double csx, csy, csz;
+ double ax, ay, az;
+ double bx, by, bz;
+ double cx, cy, cz;
+ signed int h, k, l;
+ int hmax, kmax, lmax;
+ struct rvec *r;
+ int i = 0;
+
+ r = malloc(sizeof(struct rvec)*MAX_REFLS);
+ if ( r == NULL ) return NULL;
+
+ cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
+
+ hmax = max_r * modulus(ax, ay, az);
+ kmax = max_r * modulus(bx, by, bz);
+ lmax = max_r * modulus(cx, cy, cz);
+
+ cell_get_reciprocal(cell, &asx, &asy, &asz,
+ &bsx, &bsy, &bsz,
+ &csx, &csy, &csz);
+
+ for ( h=-hmax; h<=hmax; h++ ) {
+ for ( k=-kmax; k<=kmax; k++ ) {
+ for ( l=-lmax; l<=lmax; l++ ) {
+
+ if ( (h==0) && (k==0) && (l==0) ) continue;
+ if ( forbidden_reflection(cell, h, k, l) ) continue;
+ if ( 2.0*resolution(cell, h, k, l) > max_r ) continue;
+
+ r[i].u = h*asx + k*bsx + l*csx;
+ r[i].v = h*asy + k*bsy + l*csy;
+ r[i].w = h*asz + k*bsz + l*csz;
+ i++;
+
+ if ( i == MAX_REFLS ) {
+ ERROR("Too many reflections.\n");
+ return NULL;
+ }
+ }
+ }
+ }
+
+ *n = i;
+ return r;
+}
+
+
+
+static int tolerance(double a, double b)
+{
+ if ( fabs(a-b) < 1e6 ) return 1;
+ return 0;
+}
+
+
+static int find_rvec(struct rvec *l, int n, struct rvec f)
+{
+ int i;
+ for ( i=0; i<n; i++ ) {
+ if ( ( tolerance(l[i].u, f.u) )
+ && ( tolerance(l[i].v, f.v) )
+ && ( tolerance(l[i].w, f.w) ) ) return 1;
+ }
+ return 0;
+}
+
+
+static int compare_rvecs(struct rvec *a, int na, struct rvec *b, int nb)
+{
+ int i;
+ int n_nf = 0;
+
+ if ( (a==NULL) || (b==NULL) ) {
+ ERROR("One of the lists if NULL!\n");
+ return 1;
+ }
+ STATUS("Comparing %i and %i reflections\n", na, nb);
+
+ for ( i=0; i<na; i++ ) {
+ if ( !find_rvec(b, nb, a[i]) ) n_nf++;
+
+ }
+ STATUS("Found %i out of %i\n", na-n_nf, na);
+ if ( 100*n_nf > na ) return 1;
+ return 0;
+}
+
+
+static int check_transformation(UnitCell *cell, UnitCellTransformation *tfn,
+ int pred_test, UnitCell *ct)
{
UnitCell *cnew, *cback;
UnitCellTransformation *inv;
double a[9], b[9];
int i;
int fail = 0;
+ struct rvec *vecs;
+ struct rvec *tvecs;
+ int na, nb;
- cnew = cell_transform(cell, tfn);
-
+ STATUS("-----------------------\n");
+ if ( ct == NULL ) {
+ cnew = cell_transform(cell, tfn);
+ } else {
+ cnew = ct;
+ }
cback = cell_transform_inverse(cnew, tfn);
+ cell_print(cell);
+ tfn_print(tfn);
+ cell_print(cnew);
+
+ if ( pred_test ) {
+ /* Check that the two cells predict the same reflections */
+ vecs = all_refls(cell, 1e9, &na);
+ tvecs = all_refls(cnew, 1e9, &nb);
+ if ( compare_rvecs(vecs, na, tvecs, nb)
+ || compare_rvecs(tvecs, nb, vecs, na) )
+ {
+ ERROR("Transformed cell didn't predict the same reflections\n");
+ //printf("---\n");
+ //for ( i=0; i<na; i++ ) {
+ // printf("%e %e %e\n", vecs[i].u, vecs[i].v, vecs[i].w);
+ //}
+ //printf("---\n");
+ //for ( i=0; i<nb; i++ ) {
+ // printf("%e %e %e\n", tvecs[i].u, tvecs[i].v, tvecs[i].w);
+ //}
+ return 1;
+ } else {
+ STATUS("The cells predict the same reflections.\n");
+ }
+ free(vecs);
+ free(tvecs);
+ } else {
+ STATUS("Cells not expected to predict the same reflections.\n");
+ }
+
+ /* Check we got the parameters back */
cell_get_cartesian(cell, &a[0], &a[1], &a[2],
&a[3], &a[4], &a[5],
&a[6], &a[7], &a[8]);
@@ -58,7 +192,7 @@ static int check_transformation(UnitCell *cell, UnitCellTransformation *tfn)
&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) ) {
+ if ( !tolerance(a[i], b[i]) ) {
fail = 1;
STATUS("%e %e\n", a[i], b[i]);
}
@@ -77,6 +211,16 @@ static int check_transformation(UnitCell *cell, UnitCellTransformation *tfn)
}
+static int check_uncentering(UnitCell *cell)
+{
+ UnitCell *ct;
+ UnitCellTransformation *tr;
+
+ ct = uncenter_cell(cell, &tr);
+ return check_transformation(cell, tr, 1, ct);
+}
+
+
static int check_identity(UnitCell *cell, UnitCellTransformation *tfn)
{
UnitCell *cnew;
@@ -135,7 +279,7 @@ int main(int argc, char *argv[])
tfn_combine(tfn, tfn_vector(0,1,0),
tfn_vector(0,0,1),
tfn_vector(1,0,0));
- fail += check_transformation(cell, tfn);
+ fail += check_transformation(cell, tfn, 1, NULL);
tfn_free(tfn);
/* Doubling of cell in one direction */
@@ -144,7 +288,7 @@ int main(int argc, char *argv[])
tfn_combine(tfn, tfn_vector(2,0,0),
tfn_vector(0,1,0),
tfn_vector(0,0,1));
- fail += check_transformation(cell, tfn);
+ fail += check_transformation(cell, tfn, 0, NULL);
tfn_free(tfn);
/* Diagonal supercell */
@@ -153,7 +297,7 @@ int main(int argc, char *argv[])
tfn_combine(tfn, tfn_vector(1,1,0),
tfn_vector(0,1,0),
tfn_vector(0,0,1));
- fail += check_transformation(cell, tfn);
+ fail += check_transformation(cell, tfn, 1, NULL);
tfn_free(tfn);
/* Crazy */
@@ -162,7 +306,7 @@ int main(int argc, char *argv[])
tfn_combine(tfn, tfn_vector(1,1,0),
tfn_vector(0,1,0),
tfn_vector(0,1,1));
- fail += check_transformation(cell, tfn);
+ fail += check_transformation(cell, tfn, 0, NULL);
tfn_free(tfn);
/* Identity in two parts */
@@ -177,6 +321,68 @@ int main(int argc, char *argv[])
fail += check_identity(cell, tfn);
tfn_free(tfn);
+ /* Check some uncentering transformations */
+ cref = cell_new_from_parameters(50e-10, 50e-10, 50e-10,
+ deg2rad(90.0),
+ deg2rad(90.0),
+ deg2rad(90.0));
+ cell_set_lattice_type(cref, L_CUBIC);
+ cell_set_centering(cref, 'F');
+ fail += check_uncentering(cref);
+ cell_set_centering(cref, 'I');
+ fail += check_uncentering(cref);
+
+ cref = cell_new_from_parameters(50e-10, 50e-10, 90e-10,
+ deg2rad(90.0),
+ deg2rad(90.0),
+ deg2rad(90.0));
+ cell_set_lattice_type(cref, L_TETRAGONAL);
+ cell_set_centering(cref, 'I');
+ cell_set_unique_axis(cref, 'c');
+ fail += check_uncentering(cref);
+ cref = cell_new_from_parameters(90e-10, 50e-10, 50e-10,
+ deg2rad(90.0),
+ deg2rad(90.0),
+ deg2rad(90.0));
+ cell_set_lattice_type(cref, L_TETRAGONAL);
+ cell_set_centering(cref, 'I');
+ cell_set_unique_axis(cref, 'a');
+ fail += check_uncentering(cref);
+
+ cref = cell_new_from_parameters(50e-10, 60e-10, 70e-10,
+ deg2rad(90.0),
+ deg2rad(90.0),
+ deg2rad(90.0));
+ cell_set_lattice_type(cref, L_ORTHORHOMBIC);
+ cell_set_centering(cref, 'C');
+ fail += check_uncentering(cref);
+ cell_set_centering(cref, 'A');
+ fail += check_uncentering(cref);
+ cell_set_centering(cref, 'B');
+ fail += check_uncentering(cref);
+
+ cref = cell_new_from_parameters(50e-10, 60e-10, 70e-10,
+ deg2rad(90.0),
+ deg2rad(100.0),
+ deg2rad(90.0));
+ cell_set_lattice_type(cref, L_MONOCLINIC);
+ cell_set_unique_axis(cref, 'b');
+ cell_set_centering(cref, 'C');
+ fail += check_uncentering(cref);
+ cell_set_centering(cref, 'I');
+ fail += check_uncentering(cref);
+ cell_set_centering(cref, 'A');
+ fail += check_uncentering(cref);
+
+ cref = cell_new_from_parameters(50e-10, 50e-10, 70e-10,
+ deg2rad(90.0),
+ deg2rad(90.0),
+ deg2rad(120.0));
+ cell_set_lattice_type(cref, L_HEXAGONAL);
+ cell_set_unique_axis(cref, 'c');
+ cell_set_centering(cref, 'H');
+ fail += check_uncentering(cref);
+
cell_free(cell);
gsl_rng_free(rng);