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Diffstat (limited to 'libcrystfel/src/cell-utils.h')
-rw-r--r-- | libcrystfel/src/cell-utils.h | 69 |
1 files changed, 69 insertions, 0 deletions
diff --git a/libcrystfel/src/cell-utils.h b/libcrystfel/src/cell-utils.h new file mode 100644 index 00000000..f92ab22d --- /dev/null +++ b/libcrystfel/src/cell-utils.h @@ -0,0 +1,69 @@ +/* + * cell-utils.h + * + * Unit Cell utility functions + * + * Copyright © 2012 Deutsches Elektronen-Synchrotron DESY, + * a research centre of the Helmholtz Association. + * Copyright © 2012 Lorenzo Galli + * + * Authors: + * 2009-2012 Thomas White <taw@physics.org> + * 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_UTILS_H +#define CELL_UTILS_H + +#ifdef HAVE_CONFIG_H +#include <config.h> +#endif + +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, + const 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); + +extern int validate_cell(UnitCell *cell); + +extern UnitCell *uncenter_cell(UnitCell *in, UnitCellTransformation **tr); + +extern int bravais_lattice(UnitCell *cell); + +extern int right_handed(UnitCell *cell); + +extern const char *str_lattice(LatticeType l); + +extern int forbidden_reflection(UnitCell *cell, + signed int h, signed int k, signed int l); + +#endif /* CELL_UTILS_H */ |