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graphsym.h
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/**********************************************************************
graphsym.h - Class for handling graph symmetry.
Copyright (C) 2009-2010 by Tim Vandermeersch
Copyright (C) 2005-2006, eMolecules, Inc. (www.emolecules.com)
Craig A. James
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
This program 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 version 2 of the License.
This program 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.
***********************************************************************/
#ifndef OB_GRAPHSYM_H
#define OB_GRAPHSYM_H
#include <openbabel/babelconfig.h>
#include <openbabel/stereo/stereo.h>
#include <vector>
#ifndef OB_EXTERN
# define OB_EXTERN extern
#endif
namespace OpenBabel {
class OBBitVec;
class OBMol;
class OBAtom;
class OBBond;
class OBMol;
class OBGraphSymPrivate;
class OBAPI OBGraphSym {
public:
OBGraphSym(OBMol* pmol, const OBBitVec* frag_atoms = nullptr);
virtual ~OBGraphSym();
static const unsigned int NoSymmetryClass;
int GetSymmetry(std::vector<unsigned int> &symmetry_classes);
void ClearSymmetry();
private:
OBGraphSymPrivate * const d;
};
} // namespace OpenBabel
#endif // OB_GRAPHSYM_H
OpenBabel::OBBitVec
A speed-optimized vector of bits.
Definition bitvec.h:58
OpenBabel::OBGraphSym::NoSymmetryClass
static const unsigned int NoSymmetryClass
Definition graphsym.h:54
OpenBabel::OBGraphSym::ClearSymmetry
void ClearSymmetry()
Definition graphsym.cpp:651
OpenBabel::OBGraphSym::GetSymmetry
int GetSymmetry(std::vector< unsigned int > &symmetry_classes)
Definition graphsym.cpp:598
OpenBabel::OBGraphSym::OBGraphSym
OBGraphSym(OBMol *pmol, const OBBitVec *frag_atoms=nullptr)
Constructor.
Definition graphsym.cpp:98
OpenBabel::OBMol
Molecule Class.
Definition mol.h:121
OpenBabel
Global namespace for all Open Babel code.
Definition alias.h:23
stereo.h
Process molecular stereochemistry information.