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Diffstat (limited to 'libcrystfel/src/cell.h')
| -rw-r--r-- | libcrystfel/src/cell.h | 107 |
1 files changed, 107 insertions, 0 deletions
diff --git a/libcrystfel/src/cell.h b/libcrystfel/src/cell.h new file mode 100644 index 00000000..b5d31fc6 --- /dev/null +++ b/libcrystfel/src/cell.h @@ -0,0 +1,107 @@ +/* + * cell.h + * + * Unit Cell Calculations + * + * (c) 2006-2010 Thomas White <taw@physics.org> + * + * Part of CrystFEL - crystallography with a FEL + * + */ + +#ifndef CELL_H +#define CELL_H + +#ifdef HAVE_CONFIG_H +#include <config.h> +#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 */ |