Messing around

git-svn-id: svn://cook.msm.cam.ac.uk:745/diff-tomo/dtr@237 bf6ca9ba-c028-0410-8290-897cf20841d1

1 files changed, 31 insertions, 2 deletions

diff --git a/src/basis.c b/src/basis.c
index 46335fa..8d94683 100644
--- a/src/basis.c
+++ b/src/basis.c
@@ -83,6 +83,21 @@ Basis basis_add(Basis u, Basis v) {
 
 }
 
+static void basis_print(Basis *cell) {
+
+	printf("%12.8f %12.8f %12.8f\n", cell->a.x, cell->a.y, cell->a.z);
+	printf("%12.8f %12.8f %12.8f\n", cell->b.x, cell->b.y, cell->b.z);
+	printf("%12.8f %12.8f %12.8f\n", cell->c.x, cell->c.y, cell->c.z);	
+
+}
+
+static void cell_print(UnitCell *cell) {
+
+	printf("%12.8f %12.8f %12.8f\n", cell->a, cell->b, cell->c);
+	printf("%12.8f %12.8f %12.8f\n", cell->alpha, cell->beta, cell->gamma);
+
+}
+
 UnitCell basis_get_cell(Basis *basis) {
 
 	UnitCell cell;
@@ -92,13 +107,17 @@ UnitCell basis_get_cell(Basis *basis) {
 	double ax, ay, az, bx, by, bz, cx, cy, cz;
 	int s;
 	
+	basis->a.x = 0.5;  basis->a.y = 0.0;  basis->a.z = 0.0;
+	basis->b.x = 0.0;  basis->b.y = 0.2;  basis->b.z = 0.0;
+	basis->c.x = 0.0;  basis->c.y = 0.0;  basis->c.z = 1.0;
+	printf("Reciprocal-space cell:\n");
+	basis_print(basis);
+	
 	m = gsl_matrix_alloc(3, 3);
 	gsl_matrix_set(m, 0, 0, basis->a.x);  gsl_matrix_set(m, 0, 1, basis->b.x);  gsl_matrix_set(m, 0, 2, basis->c.x);
 	gsl_matrix_set(m, 1, 0, basis->a.y);  gsl_matrix_set(m, 1, 1, basis->b.y);  gsl_matrix_set(m, 1, 2, basis->c.y);
 	gsl_matrix_set(m, 2, 0, basis->a.z);  gsl_matrix_set(m, 2, 1, basis->b.z);  gsl_matrix_set(m, 2, 2, basis->c.z);
 	
-	gsl_matrix_transpose(m);
-	
 	perm = gsl_permutation_alloc(m->size1);
 	inv = gsl_matrix_alloc(m->size1, m->size2);
 	gsl_linalg_LU_decomp(m, perm, &s);
@@ -106,10 +125,17 @@ UnitCell basis_get_cell(Basis *basis) {
 	gsl_permutation_free(perm);
 	gsl_matrix_free(m);
 	
+	gsl_matrix_transpose(inv);
+	
 	ax = gsl_matrix_get(inv, 0, 0);  bx = gsl_matrix_get(inv, 0, 1);  cx = gsl_matrix_get(inv, 0, 2);
 	ay = gsl_matrix_get(inv, 1, 0);  by = gsl_matrix_get(inv, 1, 1);  cy = gsl_matrix_get(inv, 1, 2);
 	az = gsl_matrix_get(inv, 2, 0);  bz = gsl_matrix_get(inv, 2, 1);  cz = gsl_matrix_get(inv, 2, 2);
 	
+	printf("Real-space cell:\n");
+	printf("%12.8f %12.8f %12.8f\n", ax, ay, az);
+	printf("%12.8f %12.8f %12.8f\n", bx, by, bz);
+	printf("%12.8f %12.8f %12.8f\n", cx, cy, cz);
+
 	cell.a = sqrt(ax*ax + ay*ay + az*az);
 	cell.b = sqrt(bx*bx + by*by + bz*bz);
 	cell.c = sqrt(cx*cx + cy*cy + cz*cz);
@@ -119,6 +145,9 @@ UnitCell basis_get_cell(Basis *basis) {
 	
 	gsl_matrix_free(inv);
 	
+	printf("Cell parameters:\n");	
+	cell_print(&cell);
+	
 	return cell;
 	
 }