Chemical Data Processing Library C++ API - Version 1.1.1
CDPL
ForceField
ForceField/BondFunctions.hpp
Go to the documentation of this file.
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/*
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* BondFunctions.hpp
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*
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* This file is part of the Chemical Data Processing Toolkit
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*
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* Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
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*
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* This library is free software; you can redistribute it and/or
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* modify it under the terms of the GNU Lesser General Public
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* License as published by the Free Software Foundation; either
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* version 2 of the License, or (at your option) any later version.
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*
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* This library is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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* Lesser General Public License for more details.
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*
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* You should have received a copy of the GNU Lesser General Public License
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* along with this library; see the file COPYING. If not, write to
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* the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
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* Boston, MA 02111-1307, USA.
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*/
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#ifndef CDPL_FORCEFIELD_BONDFUNCTIONS_HPP
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#define CDPL_FORCEFIELD_BONDFUNCTIONS_HPP
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#include "
CDPL/ForceField/APIPrefix.hpp
"
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namespace
CDPL
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{
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namespace
Chem
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{
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class
Bond;
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}
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namespace
ForceField
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{
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CDPL_FORCEFIELD_API
unsigned
int
getMMFF94TypeIndex
(
const
Chem::Bond
& bond);
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CDPL_FORCEFIELD_API
void
setMMFF94TypeIndex
(
Chem::Bond
& bond,
unsigned
int
type_idx);
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CDPL_FORCEFIELD_API
void
clearMMFF94TypeIndex
(
Chem::Bond
& bond);
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CDPL_FORCEFIELD_API
bool
hasMMFF94TypeIndex
(
const
Chem::Bond
& bond);
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}
// namespace ForceField
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}
// namespace CDPL
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#endif // CDPL_FORCEFIELD_BONDFUNCTIONS_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL::Chem::Bond
Bond.
Definition:
Bond.hpp:50
CDPL::ForceField::getMMFF94TypeIndex
CDPL_FORCEFIELD_API unsigned int getMMFF94TypeIndex(const Chem::Bond &bond)
CDPL::ForceField::setMMFF94TypeIndex
CDPL_FORCEFIELD_API void setMMFF94TypeIndex(Chem::Bond &bond, unsigned int type_idx)
CDPL::ForceField::clearMMFF94TypeIndex
CDPL_FORCEFIELD_API void clearMMFF94TypeIndex(Chem::Bond &bond)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL_FORCEFIELD_API
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ForceField::hasMMFF94TypeIndex
CDPL_FORCEFIELD_API bool hasMMFF94TypeIndex(const Chem::Bond &bond)
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