/usr/include/gpp4/ccp4/ccp4_unitcell.h is in libgpp4-dev 1.3.1-0ubuntu4.
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ccp4_unitcell.h: headers for C library for ccp4_unitcell.c
Copyright (C) 2001 CCLRC, Martyn Winn
This library is free software: you can redistribute it and/or
modify it under the terms of the GNU Lesser General Public
License as published by the Free Software Foundation, either
version 3 of the License, or (at your option) any later version.
This library 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
Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public
License along with This library. If not, see
<http://www.gnu.org/licenses/>.
*/
/** @file ccp4_unitcell.h
* @brief C library for manipulations based on cell parameters.
* @author Martyn Winn
*/
#ifndef __CCP4_UNITCELL
#define __CCP4_UNITCELL
#ifdef __cplusplus
namespace CCP4uc {
extern "C" {
#endif
#include <math.h>
/** From input cell and orthogonalisation code, find orthogonalisation
and fractionalisation matrices.
* @param cell
* @param ncode
* @param ro
* @param rf
* @return Cell volume
*/
double ccp4uc_frac_orth_mat(const double cell[6], const int ncode,
double ro[3][3], double rf[3][3]);
/** From input cell, find dimensions of reciprocal cell.
* @param cell
* @param rcell
* @return Reciprocal cell volume
*/
double ccp4uc_calc_rcell(const double cell[6], double rcell[6]);
/** Convert orthogonal to fractional coordinates. Translation only if
deliberate origin shift - does this ever happen? Leave it to the
application.
* @param rf
* @param xo
* @param xf
* @return void
*/
void ccp4uc_orth_to_frac(const double rf[3][3], const double xo[3], double xf[3]);
/** Convert fractional to orthogonal coordinates.
* @param ro
* @param xf
* @param xo
* @return void
*/
void ccp4uc_frac_to_orth(const double ro[3][3], const double xf[3], double xo[3]);
/** Convert orthogonal to fractional u matrix.
* @param rf
* @param uo
* @param uf
* @return void
*/
void ccp4uc_orthu_to_fracu(const double rf[3][3], const double uo[6], double uf[6]);
/** Convert fractional to orthogonal u matrix.
* @param ro
* @param uf
* @param uo
* @return void
*/
void ccp4uc_fracu_to_orthu(const double ro[3][3], const double uf[6], double uo[6]);
/** Calculate cell volume from cell parameters.
* @param cell
* @return Cell volume.
*/
double ccp4uc_calc_cell_volume(const double cell[6]);
/** Check cells agree within tolerance.
* @param cell1 First cell.
* @param cell2 Second cell.
* @param tolerance A tolerance for agreement.
* @return 1 if cells differ by more than tolerance, 0 otherwise.
*/
int ccp4uc_cells_differ(const double cell1[6], const double cell2[6], const double tolerance);
/** Check if cell parameters conform to a rhombohedral setting.
* @param cell Cell parameters. Angles are assumed to be in degrees.
* @param tolerance A tolerance for agreement.
* @return 1 if cell parameters conform, 0 otherwise.
*/
int ccp4uc_is_rhombohedral(const float cell[6], const float tolerance);
/** Check if cell parameters conform to a hexagonal setting.
* @param cell Cell parameters. Angles are assumed to be in degrees.
* @param tolerance A tolerance for agreement.
* @return 1 if cell parameters conform, 0 otherwise.
*/
int ccp4uc_is_hexagonal(const float cell[6], const float tolerance);
#ifdef __cplusplus
} }
#endif
#endif /*!CCP4_UNITCELL */
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