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/*
* symmetry.h
*
* Symmetry
*
* Copyright © 2012-2021 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
*
* Authors:
* 2010-2019 Thomas White <taw@physics.org>
* 2014 Kenneth Beyerlein <kenneth.beyerlein@desy.de>
*
* 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 SYMMETRY_H
#define SYMMETRY_H
#include "integer_matrix.h"
#include "rational.h"
/**
* \file symmetry.h
* Point group symmetry
*/
/**
* The SymOpList is an opaque data structure containing a list of point symmetry
* operations. It could represent an point group or a list of indexing
* ambiguities (twin laws), or similar.
**/
typedef struct _symoplist SymOpList;
/**
* The SymOpMask is an opaque data structure containing a list of flags
* associated with point symmetry operations in a specific \ref SymOpList. It is
* used to filter the operations in the \ref SymOpList to avoid duplicating
* equivalent reflections when the reflection is somehow special (e.g. 'hk0').
**/
typedef struct _symopmask SymOpMask;
#ifdef __cplusplus
extern "C" {
#endif
extern void free_symoplist(SymOpList *ops);
extern SymOpList *get_pointgroup(const char *sym);
extern SymOpMask *new_symopmask(const SymOpList *list);
extern void free_symopmask(SymOpMask *m);
extern void special_position(const SymOpList *ops, SymOpMask *m,
signed int h, signed int k, signed int l);
extern void get_asymm(const SymOpList *ops,
signed int h, signed int k, signed int l,
signed int *hp, signed int *kp, signed int *lp);
extern int num_equivs(const SymOpList *ops, const SymOpMask *m);
extern void get_equiv(const SymOpList *ops, const SymOpMask *m, int idx,
signed int h, signed int k, signed int l,
signed int *he, signed int *ke, signed int *le);
extern IntegerMatrix *get_symop(const SymOpList *ops, const SymOpMask *m,
int idx);
extern SymOpList *get_ambiguities(const SymOpList *source,
const SymOpList *target);
extern int is_subgroup(const SymOpList *source, const SymOpList *target);
extern int is_centrosymmetric(const SymOpList *s);
extern const char *symmetry_name(const SymOpList *ops);
extern void set_symmetry_name(SymOpList *ops, const char *name);
extern void describe_symmetry(const SymOpList *s);
extern char *name_equiv(const IntegerMatrix *op);
extern int is_centric(signed int h, signed int k, signed int l,
const SymOpList *ops);
extern void pointgroup_warning(const char *sym);
extern void add_symop(SymOpList *ops, IntegerMatrix *m);
extern RationalMatrix *parse_symmetry_operation(const char *s);
extern SymOpList *parse_symmetry_operations(const char *s);
extern RationalMatrix *parse_cell_transformation(const char *s);
extern char *get_matrix_name(const IntegerMatrix *m, int row);
#ifdef __cplusplus
}
#endif
#endif /* SYMMETRY_H */
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