/*
 * cell.h
 *
 * Unit Cell Calculations
 *
 * Copyright © 2012 Deutsches Elektronen-Synchrotron DESY,
 *                  a research centre of the Helmholtz Association.
 *
 * Authors:
 *   2009-2012 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 */