src/UseTheForce/DUFF.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * 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 Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */
 
 /**
  * @file DUFF.hpp
  * @author tlin
  * @date 11/15/2004
  * @time 13:43am
  * @version 1.0
  */
#ifndef USETHEFORCE_DUFF_HPP
#define USETHEFORCE_DUFF_HPP

#include "UseTheForce/ForceField.hpp"
#include "io/SectionParserManager.hpp"
#include "UseTheForce/ForceFieldCreator.hpp"
namespace oopse {

/**
 * @class DUFF DUFF.hpp "UseTheForce/DUFF.hpp"
 * @brief Dipole United Atom Force Field Parser
 */
class DUFF : public ForceField {
    public:
        DUFF();
        virtual void parse(const std::string& filename);

    private:
        SectionParserManager spMan_;
        /*
        enum ParseState {
            AtomTypeSection,
            DirectionalAtomTypeSection,
            BondTypeSection,
            BendTypeSection,
            TorsionTypeSection,
            UnknownSection                
        };

        ParseState getSection(const std::string& section);
        
        void parseAtomType(const std::string& line, int lineNo, int& ident);
        void parseBondType(const std::string& line, int lineNo);
        void parseBendType(const std::string& line, int lineNo);
        void parseTorsionType(const std::string& line, int lineNo);
        */
};

//static ForceFieldBuilder<DUFF>* DUFFCreator = new ForceFieldBuilder<DUFF>("DUFF");
} //end namespace oopse
#endif //USETHEFORCE_DUFF_HPP

Revision:	1840
Committed:	Fri Dec 3 00:26:07 2004 UTC (19 years, 9 months ago) by tim
File size:	2471 byte(s)
Log Message:	Fixed a bug in countTokens in StringTokenizer
#	User	Rev	Content
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	tim	1783	#include "io/SectionParserManager.hpp"
38	tim	1840	#include "UseTheForce/ForceFieldCreator.hpp"
39	tim	1741	namespace oopse {
40
41			/**
42			* @class DUFF DUFF.hpp "UseTheForce/DUFF.hpp"
43	tim	1762	* @brief Dipole United Atom Force Field Parser
44	tim	1741	*/
45			class DUFF : public ForceField {
46			public:
47	tim	1770	DUFF();
48	tim	1807	virtual void parse(const std::string& filename);
49	tim	1741
50			private:
51	tim	1770	SectionParserManager spMan_;
52			/*
53	tim	1756	enum ParseState {
54			AtomTypeSection,
55	tim	1758	DirectionalAtomTypeSection,
56	tim	1756	BondTypeSection,
57			BendTypeSection,
58			TorsionTypeSection,
59			UnknownSection
60			};
61	tim	1741
62	tim	1756	ParseState getSection(const std::string& section);
63
64	tim	1759	void parseAtomType(const std::string& line, int lineNo, int& ident);
65	tim	1756	void parseBondType(const std::string& line, int lineNo);
66			void parseBendType(const std::string& line, int lineNo);
67			void parseTorsionType(const std::string& line, int lineNo);
68	tim	1770	*/
69	tim	1741	};
70
71	tim	1840	//static ForceFieldBuilder<DUFF>* DUFFCreator = new ForceFieldBuilder<DUFF>("DUFF");
72	tim	1741	} //end namespace oopse
73			#endif //USETHEFORCE_DUFF_HPP
74