src/UseTheForce/ForceField.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 ForceField.hpp
  * @author tlin
  * @date 11/04/2004
  * @time 22:51am
  * @version 1.0
  */
  
#ifndef USETHEFORCE_FORCEFIELD_HPP
#define USETHEFORCE_FORCEFIELD_HPP

#define MK_STR(s) # s
#define STR_DEFINE(t, s) t = MK_STR(s)

#include <string>
#include <utility>

#include "io/basic_ifstrstream.hpp"
#include "utils/TypeContainer.hpp"
#include "types/AtomType.hpp"
#include "types/BondType.hpp"
#include "types/BendType.hpp"
#include "types/TorsionType.hpp"

namespace oopse {

/**
 * @class ForceField ForceField.hpp ''UseTheForce/ForceField.hpp"
 * @brief
 */
class ForceField{

    public:

        typedef TypeContainer<AtomType, 1> AtomTypeContainer;
        typedef TypeContainer<BondType, 2> BondTypeContainer;
        typedef TypeContainer<BendType, 3> BendTypeContainer;
        typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
        
        ForceField(); 

        virtual ~ForceField(){}

        std::string getForceFieldFileName() {
            return forceFieldFileName_;
        }

        void setForceFieldFileName(const std::string& filename) {
            forceFieldFileName_ = filename;
        }
        
        virtual void parse(const std::string& filename) = 0;  

        AtomType* getAtomType(const std::string &at);
        BondType* getBondType(const std::string &at1, const std::string &at2);
        BendType* getBendType(const std::string &at1, const std::string &at2,
                                    const std::string &at3);
        TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
                                          const std::string &at3, const std::string &at4);

        BondType* getExactBondType(const std::string &at1, const std::string &at2);
        BendType* getExactBendType(const std::string &at1, const std::string &at2,
                                    const std::string &at3);
        TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2,
                                          const std::string &at3, const std::string &at4);


        //avoid make virtual function public
        //Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
        virtual double getRcutFromAtomType(AtomType* at);

        std::string getWildCard() {
            return wildCardAtomTypeName_;
        }

        void setWildCard(const std::string& wildCard) {
            wildCardAtomTypeName_ = wildCard;
        }


        unsigned int getNAtomType() {
            return atomTypeCont_.size();
        }
        
        bool addAtomType(const std::string &at, AtomType* atomType);

        bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType);

        bool addBendType(const std::string &at1, const std::string &at2,
                                    const std::string &at3, BendType* bendType);

        bool addTorsionType(const std::string &at1, const std::string &at2,
                                          const std::string &at3, const std::string &at4, TorsionType* torsionType);

        ifstrstream* openForceFieldFile(const std::string& filename);

    protected:

        AtomTypeContainer atomTypeCont_;    
        BondTypeContainer bondTypeCont_;
        BendTypeContainer bendTypeCont_;
        TorsionTypeContainer torsionTypeCont_;
        
    private:  
        std::string ffPath_;

        std::string wildCardAtomTypeName_;

        std::string forceFieldFileName_;
};

 
}//end namespace oopse
#endif

Revision:	1807
Committed:	Tue Nov 30 22:43:51 2004 UTC (19 years, 9 months ago) by tim
File size:	4669 byte(s)
Log Message:	brains get built
#	User	Rev	Content
1	tim	1720	/*
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 ForceField.hpp
28			* @author tlin
29			* @date 11/04/2004
30			* @time 22:51am
31			* @version 1.0
32			*/
33
34	gezelter	1711	#ifndef USETHEFORCE_FORCEFIELD_HPP
35			#define USETHEFORCE_FORCEFIELD_HPP
36
37			#define MK_STR(s) # s
38			#define STR_DEFINE(t, s) t = MK_STR(s)
39
40	tim	1740	#include <string>
41	tim	1783	#include <utility>
42	gezelter	1711
43			#include "io/basic_ifstrstream.hpp"
44	tim	1720	#include "utils/TypeContainer.hpp"
45	tim	1758	#include "types/AtomType.hpp"
46			#include "types/BondType.hpp"
47			#include "types/BendType.hpp"
48			#include "types/TorsionType.hpp"
49	gezelter	1711
50	tim	1720	namespace oopse {
51	gezelter	1711
52	tim	1720	/**
53	tim	1783	* @class ForceField ForceField.hpp ''UseTheForce/ForceField.hpp"
54	tim	1720	* @brief
55			*/
56	gezelter	1711	class ForceField{
57
58	tim	1720	public:
59	gezelter	1711
60	tim	1783	typedef TypeContainer<AtomType, 1> AtomTypeContainer;
61			typedef TypeContainer<BondType, 2> BondTypeContainer;
62			typedef TypeContainer<BendType, 3> BendTypeContainer;
63			typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
64
65	tim	1720	ForceField();
66	gezelter	1711
67	tim	1783	virtual ~ForceField(){}
68	gezelter	1711
69	tim	1807	std::string getForceFieldFileName() {
70			return forceFieldFileName_;
71	tim	1720	}
72	tim	1807
73			void setForceFieldFileName(const std::string& filename) {
74			forceFieldFileName_ = filename;
75			}
76	tim	1740
77			virtual void parse(const std::string& filename) = 0;
78	gezelter	1711
79	tim	1720	AtomType* getAtomType(const std::string &at);
80			BondType* getBondType(const std::string &at1, const std::string &at2);
81			BendType* getBendType(const std::string &at1, const std::string &at2,
82			const std::string &at3);
83			TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
84			const std::string &at3, const std::string &at4);
85	gezelter	1711
86	tim	1770	BondType* getExactBondType(const std::string &at1, const std::string &at2);
87			BendType* getExactBendType(const std::string &at1, const std::string &at2,
88			const std::string &at3);
89			TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2,
90			const std::string &at3, const std::string &at4);
91
92
93	tim	1740	//avoid make virtual function public
94			//Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
95	tim	1735	virtual double getRcutFromAtomType(AtomType* at);
96	tim	1720
97			std::string getWildCard() {
98			return wildCardAtomTypeName_;
99			}
100
101			void setWildCard(const std::string& wildCard) {
102			wildCardAtomTypeName_ = wildCard;
103			}
104
105	tim	1786
106			unsigned int getNAtomType() {
107			return atomTypeCont_.size();
108			}
109	tim	1720
110	tim	1758	bool addAtomType(const std::string &at, AtomType* atomType);
111	tim	1786
112	tim	1758	bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
113	tim	1786
114	tim	1758	bool addBendType(const std::string &at1, const std::string &at2,
115	tim	1720	const std::string &at3, BendType* bendType);
116	tim	1786
117	tim	1758	bool addTorsionType(const std::string &at1, const std::string &at2,
118	tim	1720	const std::string &at3, const std::string &at4, TorsionType* torsionType);
119
120	tim	1740	ifstrstream* openForceFieldFile(const std::string& filename);
121	tim	1760
122	tim	1783	protected:
123
124			AtomTypeContainer atomTypeCont_;
125			BondTypeContainer bondTypeCont_;
126			BendTypeContainer bendTypeCont_;
127			TorsionTypeContainer torsionTypeCont_;
128
129	tim	1720	private:
130			std::string ffPath_;
131
132			std::string wildCardAtomTypeName_;
133
134	tim	1807	std::string forceFieldFileName_;
135	gezelter	1711	};
136
137	tim	1720
138			}//end namespace oopse
139	gezelter	1711	#endif
140