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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program 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 |
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* GNU 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 program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file DUFF.hpp |
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* @author tlin |
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* @date 11/15/2004 |
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* @time 13:43am |
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* @version 1.0 |
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*/ |
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#ifndef USETHEFORCE_DUFF_HPP |
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#define USETHEFORCE_DUFF_HPP |
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|
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#include "UseTheForce/ForceField.hpp" |
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namespace oopse { |
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|
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/** |
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* @class DUFF DUFF.hpp "UseTheForce/DUFF.hpp" |
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* @brief Dipole United Atom Force Field Parser |
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*/ |
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class DUFF : public ForceField { |
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public: |
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virtual void parse(const std::string& filename = "DUFF.frc"); |
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|
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private: |
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enum ParseState { |
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AtomTypeSection, |
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DirectionalAtomTypeSection, |
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BondTypeSection, |
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BendTypeSection, |
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TorsionTypeSection, |
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UnknownSection |
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}; |
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|
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ParseState getSection(const std::string& section); |
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|
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void parseAtomType(const std::string& line, int lineNo, int& ident); |
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void parseBondType(const std::string& line, int lineNo); |
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void parseBendType(const std::string& line, int lineNo); |
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void parseTorsionType(const std::string& line, int lineNo); |
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|
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}; |
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|
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//declare the funtion to create DUFF |
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ForceField* createDUFF(); |
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|
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} //end namespace oopse |
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#endif //USETHEFORCE_DUFF_HPP |
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