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/*
* cell.h
*
* Unit Cell Calculations
*
* Copyright © 2012 Thomas White <taw@physics.org>
*
* This file is part of CrystFEL.
*
* CrystFEL is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* CrystFEL is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with CrystFEL. If not, see <http://www.gnu.org/licenses/>.
*
*/
#ifndef CELL_H
#define CELL_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "utils.h"
/* A 3D vector in reciprocal space.
* Note: Heavily abused to serve as a real space vector as well */
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 *tempcell, int verbose,
float *ltl, int reduce);
extern UnitCell *match_cell_ab(UnitCell *cell, UnitCell *tempcell);
extern UnitCell *load_cell_from_pdb(const char *filename);
extern int cell_is_sensible(UnitCell *cell);
#endif /* CELL_H */
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