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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, const char *text)
{
int err = 0;
if ( !cell_is_sensible(cell) ) {
ERROR(" %s unit cell parameters are not sensible.\n", text);
err = 1;
}
if ( !bravais_lattice(cell) ) {
ERROR(" %s unit cell is not a conventional Bravais"
" lattice.\n", text);
err = 1;
}
if ( !right_handed(cell) ) {
ERROR(" %s unit cell is not right handed.\n", text);
err = 1;
}
if ( err ) cell_print(cell);
return err;
}
static int check_centering(double a, double b, double c,
double al, double be, double ga,
LatticeType latt, char cen, char ua)
{
UnitCell *cell;
UnitCell *n;
UnitCellTransformation *t;
int fail = 0;
STATUS("Checking %s %c (ua %c) %5.2e %5.2e %5.2e %5.2f %5.2f %5.2f\n",
str_lattice(latt), cen, ua, a, b, c, al, be, ga);
cell = cell_new_from_parameters(a, b, c,
deg2rad(al), deg2rad(be), deg2rad(ga));
cell_set_lattice_type(cell, latt);
cell_set_centering(cell, cen);
cell_set_unique_axis(cell, ua);
if ( check_cell(cell, "Input") ) fail = 1;
//cell_print(cell);
n = uncenter_cell(cell, &t);
if ( n != NULL ) {
if ( check_cell(n, "Output") ) fail = 1;
} else {
fail = 1;
}
STATUS("Transformation was:\n");
cell_transformation_print(t);
if ( fail ) ERROR("\n");
return fail;
}
int main(int argc, char *argv[])
{
int fail = 0;
/* Triclinic P */
fail += check_centering(50e-10, 55e-10, 70e-10, 67.0, 70.0, 77.0,
L_TRICLINIC, 'P', '*');
/* Monoclinic P */
fail += check_centering(10e-10, 20e-10, 30e-10, 100.0, 90.0, 90.0,
L_MONOCLINIC, 'P', 'a');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 100.0, 90.0,
L_MONOCLINIC, 'P', 'b');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 100.0,
L_MONOCLINIC, 'P', 'c');
/* Monoclinic A */
fail += check_centering(10e-10, 20e-10, 30e-10, 100.0, 90.0, 90.0,
L_MONOCLINIC, 'A', 'a');
/* Monoclinic B */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 100.0, 90.0,
L_MONOCLINIC, 'B', 'b');
/* Monoclinic C */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 100.0,
L_MONOCLINIC, 'C', 'c');
/* Orthorhombic P */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_ORTHORHOMBIC, 'P', '*');
/* Orthorhombic A */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_ORTHORHOMBIC, 'A', '*');
/* Orthorhombic B */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_ORTHORHOMBIC, 'B', '*');
/* Orthorhombic C */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_ORTHORHOMBIC, 'C', '*');
/* Orthorhombic I */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_ORTHORHOMBIC, 'I', '*');
/* Orthorhombic F */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_ORTHORHOMBIC, 'F', '*');
/* Tetragonal P */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'P', 'a');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'P', 'b');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'P', 'c');
/* Tetragonal I */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'I', 'a');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'I', 'b');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'I', 'c');
/* Rhombohedral R */
fail += check_centering(10e-10, 10e-10, 10e-10, 60.0, 60.0, 60.0,
L_RHOMBOHEDRAL, 'R', '*');
/* Hexagonal P */
fail += check_centering(10e-10, 20e-10, 30e-10, 120.0, 90.0, 90.0,
L_HEXAGONAL, 'P', 'a');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 120.0, 90.0,
L_HEXAGONAL, 'P', 'b');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 120.0,
L_HEXAGONAL, 'P', 'c');
/* Hexagonal H (PDB-speak for rhombohedral) */
fail += check_centering(40e-10, 20e-10, 20e-10, 120.0, 90.0, 90.0,
L_HEXAGONAL, 'H', 'a');
fail += check_centering(20e-10, 40e-10, 20e-10, 90.0, 120.0, 90.0,
L_HEXAGONAL, 'H', 'b');
fail += check_centering(20e-10, 20e-10, 40e-10, 90.0, 90.0, 120.0,
L_HEXAGONAL, 'H', 'c');
/* Cubic P */
fail += check_centering(30e-10, 30e-10, 30e-10, 90.0, 90.0, 90.0,
L_CUBIC, 'P', '*');
/* Cubic I */
fail += check_centering(30e-10, 30e-10, 30e-10, 90.0, 90.0, 90.0,
L_CUBIC, 'I', '*');
/* Cubic F */
fail += check_centering(30e-10, 30e-10, 30e-10, 90.0, 90.0, 90.0,
L_CUBIC, 'F', '*');
return fail;
}
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