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/*
* cell.h
*
* A class representing a unit cell
*
* Copyright © 2012-2021 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
* Copyright © 2012 Richard Kirian
* Copyright © 2012 Lorenzo Galli
*
* Authors:
* 2009-2021 Thomas White <taw@physics.org>
* 2010-2012 Richard Kirian
* 2012 Lorenzo Galli
*
* 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
#include "utils.h"
#include "integer_matrix.h"
/**
* \file cell.h
* Unit cell structure
*/
/**
* Structure representing a 3D vector in reciprocal space.
*
* Note: Heavily abused to serve as a real space vector as well.
**/
struct rvec
{
double u; /**< x component (in reciprocal space) */
double v; /**< y component (in reciprocal space) */
double w; /**< z component (in reciprocal space) */
};
/**
* An enumeration of the possible lattice types: triclinic, monoclinic,
* orthorhombic, tetragonal, rhombohedral, hexagonal and cubic.
**/
typedef enum
{
L_TRICLINIC,
L_MONOCLINIC,
L_ORTHORHOMBIC,
L_TETRAGONAL,
L_RHOMBOHEDRAL,
L_HEXAGONAL,
L_CUBIC
} LatticeType;
/**
* Opaque data structure representing a unit cell.
*
* This data structure is opaque. You must use the available accessor functions
* to read and write its contents.
**/
typedef struct _unitcell UnitCell;
#ifdef __cplusplus
extern "C" {
#endif
extern UnitCell *cell_new(void);
extern UnitCell *cell_new_from_cell(const 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 int cell_has_parameters(const UnitCell *cell);
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 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 LatticeType cell_get_lattice_type(const UnitCell *cell);
extern void cell_set_lattice_type(UnitCell *cell, LatticeType lattice_type);
struct g6
{
double A;
double B;
double C;
double D;
double E;
double F;
};
extern struct g6 cell_get_G6(UnitCell *cell);
extern char cell_get_centering(const UnitCell *cell);
extern void cell_set_centering(UnitCell *cell, char centering);
extern char cell_get_unique_axis(const UnitCell *cell);
extern void cell_set_unique_axis(UnitCell *cell, char unique_axis);
extern UnitCell *cell_transform_gsl_direct(UnitCell *in, gsl_matrix *m);
extern UnitCell *cell_transform_rational(UnitCell *cell, RationalMatrix *m);
extern UnitCell *cell_transform_rational_inverse(UnitCell *cell, RationalMatrix *m);
extern UnitCell *cell_transform_intmat(UnitCell *cell, IntegerMatrix *m);
extern UnitCell *cell_transform_intmat_inverse(UnitCell *cell, IntegerMatrix *m);
#ifdef __cplusplus
}
#endif
#endif /* CELL_H */
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