From 38089071300b8e04ed42236dd08d9055094fb3b8 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Tue, 15 Nov 2011 12:05:55 +0100 Subject: Introduce "libcrystfel" --- src/cell.h | 107 ------------------------------------------------------------- 1 file changed, 107 deletions(-) delete mode 100644 src/cell.h (limited to 'src/cell.h') diff --git a/src/cell.h b/src/cell.h deleted file mode 100644 index b5d31fc6..00000000 --- a/src/cell.h +++ /dev/null @@ -1,107 +0,0 @@ -/* - * cell.h - * - * Unit Cell Calculations - * - * (c) 2006-2010 Thomas White - * - * Part of CrystFEL - crystallography with a FEL - * - */ - -#ifndef CELL_H -#define CELL_H - -#ifdef HAVE_CONFIG_H -#include -#endif - -#include "utils.h" - -/* A 3D vector in reciprocal space */ -struct rvec -{ - double u; - double v; - double w; -}; - - -/** - * UnitCell: - * - * This data structure is opaque. You must use the available accessor functions - * to read and write its contents. - **/ -typedef struct _unitcell UnitCell; - -extern UnitCell *cell_new(void); -extern UnitCell *cell_new_from_cell(UnitCell *orig); -extern void cell_free(UnitCell *cell); - -/* Lengths in m, angles in radians */ -extern UnitCell *cell_new_from_parameters(double a, double b, double c, - double alpha, double beta, double gamma); - -extern UnitCell *cell_new_from_reciprocal_axes(struct rvec as, struct rvec bs, - struct rvec cs); - -extern UnitCell *cell_new_from_direct_axes(struct rvec as, struct rvec bs, - struct rvec cs); - -extern void cell_set_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_parameters(UnitCell *cell, double a, double b, double c, - double alpha, double beta, double gamma); - -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 void cell_set_spacegroup(UnitCell *cell, const char *sym); -extern void cell_set_pointgroup(UnitCell *cell, const char *sym); - - -extern int cell_get_parameters(UnitCell *cell, double *a, double *b, double *c, - double *alpha, double *beta, double *gamma); - -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 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 void cell_set_reciprocal(UnitCell *cell, - double asx, double asy, double asz, - double bsx, double bsy, double bsz, - double csx, double csy, double csz); - -extern const char *cell_get_pointgroup(UnitCell *cell); - -extern const char *cell_get_spacegroup(UnitCell *cell); - -extern double resolution(UnitCell *cell, - signed int h, signed int k, signed int l); - -extern UnitCell *cell_rotate(UnitCell *in, struct quaternion quat); -extern UnitCell *rotate_cell(UnitCell *in, double omega, double phi, - double rot); - -extern void cell_print(UnitCell *cell); - -extern UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose, - int reduce); - -extern UnitCell *match_cell_ab(UnitCell *cell, UnitCell *template); - -extern UnitCell *load_cell_from_pdb(const char *filename); - -extern int cell_is_sensible(UnitCell *cell); - -#endif /* CELL_H */ -- cgit v1.2.3