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/*
* cell.h
*
* Unit Cell Calculations
*
* (c) 2007-2009 Thomas White <thomas.white@desy.de>
*
* pattern_sim - Simulate diffraction patterns from small crystals
*
*/
#ifndef CELL_H
#define CELL_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
typedef struct {
/* Crystallographic representation */
double a; /* m */
double b; /* m */
double c; /* m */
double alpha; /* Radians */
double beta; /* Radians */
double gamma; /* Radians */
/* Cartesian representation */
double ax; double bx; double cx;
double ay; double by; double cy;
double az; double bz; double cz;
/* Cartesian representation of reciprocal axes */
double axs; double bxs; double cxs;
double ays; double bys; double cys;
double azs; double bzs; double czs;
} UnitCell;
extern UnitCell *cell_new(void);
/* 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 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_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_get_reciprocal(UnitCell *cell,
double *asx, double *asy, double *asz,
double *bsx, double *bsy, double *bsz,
double *csx, double *csy, double *csz);
#endif /* CELL_H */
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