From 3dfb25f06b3b58caf5a9b445d52a340fa2ab1afd Mon Sep 17 00:00:00 2001 From: Thomas White Date: Tue, 22 Jun 2010 18:28:16 +0200 Subject: Rework UnitCell so it doesn't lose the orientation of the unit cell --- src/cell.h | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) (limited to 'src/cell.h') diff --git a/src/cell.h b/src/cell.h index 0310c04e..ab67a594 100644 --- a/src/cell.h +++ b/src/cell.h @@ -33,23 +33,25 @@ extern void cell_set_cartesian(UnitCell *cell, extern void cell_set_parameters(UnitCell *cell, double a, double b, double c, double alpha, double beta, double gamma); -extern void cell_get_parameters(UnitCell *cell, double *a, double *b, double *c, +extern void cell_set_cartesian_a(UnitCell *cell, double ax, double ay, double az); +extern void cell_set_cartesian_b(UnitCell *cell, double bx, double by, double bz); +extern void cell_set_cartesian_c(UnitCell *cell, double cx, double cy, double cz); + + +extern int cell_get_parameters(UnitCell *cell, double *a, double *b, double *c, double *alpha, double *beta, double *gamma); -extern void cell_get_cartesian(UnitCell *cell, +extern int cell_get_cartesian(UnitCell *cell, double *ax, double *ay, double *az, double *bx, double *by, double *bz, double *cx, double *cy, double *cz); -extern void cell_set_cartesian_a(UnitCell *cell, double ax, double ay, double az); -extern void cell_set_cartesian_b(UnitCell *cell, double bx, double by, double bz); -extern void cell_set_cartesian_c(UnitCell *cell, double cx, double cy, double cz); - extern int cell_get_reciprocal(UnitCell *cell, double *asx, double *asy, double *asz, double *bsx, double *bsy, double *bsz, double *csx, double *csy, double *csz); + extern double resolution(UnitCell *cell, signed int h, signed int k, signed int l); -- cgit v1.2.3