| 1 |
tim |
1741 |
/* |
| 2 |
|
|
* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
| 3 |
|
|
* |
| 4 |
|
|
* Contact: oopse@oopse.org |
| 5 |
|
|
* |
| 6 |
|
|
* This program is free software; you can redistribute it and/or |
| 7 |
|
|
* modify it under the terms of the GNU Lesser General Public License |
| 8 |
|
|
* as published by the Free Software Foundation; either version 2.1 |
| 9 |
|
|
* of the License, or (at your option) any later version. |
| 10 |
|
|
* All we ask is that proper credit is given for our work, which includes |
| 11 |
|
|
* - but is not limited to - adding the above copyright notice to the beginning |
| 12 |
|
|
* of your source code files, and to any copyright notice that you may distribute |
| 13 |
|
|
* with programs based on this work. |
| 14 |
|
|
* |
| 15 |
|
|
* This program is distributed in the hope that it will be useful, |
| 16 |
|
|
* but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 17 |
|
|
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
| 18 |
|
|
* GNU Lesser General Public License for more details. |
| 19 |
|
|
* |
| 20 |
|
|
* You should have received a copy of the GNU Lesser General Public License |
| 21 |
|
|
* along with this program; if not, write to the Free Software |
| 22 |
|
|
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
| 23 |
|
|
* |
| 24 |
|
|
*/ |
| 25 |
|
|
|
| 26 |
|
|
/** |
| 27 |
|
|
* @file DUFF.hpp |
| 28 |
|
|
* @author tlin |
| 29 |
|
|
* @date 11/15/2004 |
| 30 |
|
|
* @time 13:43am |
| 31 |
|
|
* @version 1.0 |
| 32 |
|
|
*/ |
| 33 |
|
|
#ifndef USETHEFORCE_DUFF_HPP |
| 34 |
|
|
#define USETHEFORCE_DUFF_HPP |
| 35 |
|
|
|
| 36 |
|
|
#include "UseTheForce/ForceField.hpp" |
| 37 |
|
|
namespace oopse { |
| 38 |
|
|
|
| 39 |
|
|
/** |
| 40 |
|
|
* @class DUFF DUFF.hpp "UseTheForce/DUFF.hpp" |
| 41 |
|
|
* |
| 42 |
|
|
*/ |
| 43 |
|
|
class DUFF : public ForceField { |
| 44 |
|
|
public: |
| 45 |
|
|
virtual void parse(const std::string& filename = "DUFF.frc"); |
| 46 |
|
|
|
| 47 |
|
|
private: |
| 48 |
|
|
|
| 49 |
tim |
1756 |
enum ParseState { |
| 50 |
|
|
AtomTypeSection, |
| 51 |
tim |
1758 |
DirectionalAtomTypeSection, |
| 52 |
tim |
1756 |
BondTypeSection, |
| 53 |
|
|
BendTypeSection, |
| 54 |
|
|
TorsionTypeSection, |
| 55 |
|
|
UnknownSection |
| 56 |
|
|
}; |
| 57 |
tim |
1741 |
|
| 58 |
tim |
1756 |
ParseState getSection(const std::string& section); |
| 59 |
|
|
|
| 60 |
|
|
void parseAtomType(const std::string& line, int lineNo); |
| 61 |
|
|
void parseBondType(const std::string& line, int lineNo); |
| 62 |
|
|
void parseBendType(const std::string& line, int lineNo); |
| 63 |
|
|
void parseTorsionType(const std::string& line, int lineNo); |
| 64 |
|
|
|
| 65 |
tim |
1741 |
}; |
| 66 |
|
|
|
| 67 |
|
|
//declare the funtion to create DUFF |
| 68 |
|
|
ForceField* createDUFF(); |
| 69 |
|
|
|
| 70 |
|
|
} //end namespace oopse |
| 71 |
|
|
#endif //USETHEFORCE_DUFF_HPP |
| 72 |
|
|
|
