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/*
* centering_check.c
*
* Check that centering of cells works
*
* 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/>.
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdlib.h>
#include <stdio.h>
#include <stdarg.h>
#include <cell.h>
#include <cell-utils.h>
static int check_cell(UnitCell *cell)
{
int err = 0;
if ( !cell_is_sensible(cell) ) {
ERROR("Warning: Unit cell parameters are not sensible.\n");
err = 1;
}
if ( !bravais_lattice(cell) ) {
ERROR("Warning: Unit cell is not a conventional Bravais"
" lattice.\n");
err = 1;
}
if ( !right_handed(cell) ) {
ERROR("Warning: Unit cell is not right handed.\n");
err = 1;
}
return err;
}
static int check_centering()
{
UnitCell *cell;
UnitCell *n;
int fail = 0;
cell = cell_new();
cell_set_parameters(cell, 10e-10, 20e-10, 30e-10,
deg2rad(90.0), deg2rad(90.0), deg2rad(100.0));
cell_set_centering(cell, 'C');
cell_set_lattice_type(cell, L_MONOCLINIC);
cell_set_unique_axis(cell, 'c');
if ( check_cell(cell) ) fail = 1;
n = uncenter_cell(cell);
if ( check_cell(n) ) fail = 1;
return fail;
}
int main(int argc, char *argv[])
{
int fail = 0;
/* Triclinic P */
check_centering(10e-10, 20e-10, 30e-10, 100.0, 120.0, 140.0,
L_TRICLINIC, 'P', '*',
);
/* Monoclinic P */
/* Monoclinic A */
/* Monoclinic B */
/* Monoclinic C */
/* Orthorhombic P */
/* Orthorhombic A */
/* Orthorhombic B */
/* Orthorhombic C */
/* Orthorhombic I */
/* Orthorhombic F */
/* Tetragonal P */
/* Tetragonal I */
/* Rhombohedral R */
/* Hexagonal P */
/* Hexagonal H (PDB-speak for rhombohedral) */
/* Cubic P */
/* Cubic I */
/* Cubic F */
return fail;
}
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