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 <utilities>

#include "utils/Tuple.hpp"
#include "types/ShapeAtomType.hpp"
#include "io/basic_ifstrstream.hpp"
#include "utils/TypeContainer.hpp"

namespace oopse {

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

    public:

        ForceField(); 

        virtual ~ForceFields(){}

        void setVariant(const std::string &variant) {
            hasVariant_ = true; 
            variant_ = variant; 
        }
        virtual void readParams() = 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);

        double getRcutForAtomType(AtomType* at);

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

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

    protected:
        
        void addAtomType(const std::string &at, AtomType* atomType);
        void addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
        void addBendType(const std::string &at1, const std::string &at2,
                                    const std::string &at3, BendType* bendType);
        void addTorsionType(const std::string &at1, const std::string &at2,
                                          const std::string &at3, const std::string &at4, TorsionType* torsionType);

    private:  
        std::string ffPath_;
        ifstrstream forceFile_;
        bool hasVariant_;
        std::string variant_;

        std::string wildCardAtomTypeName_;

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

        AtomTypeContainer atomTypeCont_;    
        BondTypeContainer bondTypeCont_;
        BendTypeContainer bendTypeCont_;
        TorsionTypeContainer torsionTypeCont_;
};

 typedef GenericFactory<ForceField> ForceFieldFactory;
 
}//end namespace oopse
#endif

Revision:	1720
Committed:	Sat Nov 6 05:21:55 2004 UTC (19 years, 7 months ago) by tim
File size:	3846 byte(s)
Log Message:	adding ForceField and TypeContainer classes
#	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			#include <utilities>
41
42			#include "utils/Tuple.hpp"
43			#include "types/ShapeAtomType.hpp"
44			#include "io/basic_ifstrstream.hpp"
45	tim	1720	#include "utils/TypeContainer.hpp"
46	gezelter	1711
47	tim	1720	namespace oopse {
48	gezelter	1711
49	tim	1720	/**
50			* @class ForceFiled ForceField.hpp ''UseTheForce/ForceField.hpp"
51			* @brief
52			*/
53	gezelter	1711	class ForceField{
54
55	tim	1720	public:
56	gezelter	1711
57	tim	1720	ForceField();
58	gezelter	1711
59	tim	1720	virtual ~ForceFields(){}
60	gezelter	1711
61	tim	1720	void setVariant(const std::string &variant) {
62			hasVariant_ = true;
63			variant_ = variant;
64			}
65			virtual void readParams() = 0;
66	gezelter	1711
67	tim	1720	AtomType* getAtomType(const std::string &at);
68			BondType* getBondType(const std::string &at1, const std::string &at2);
69			BendType* getBendType(const std::string &at1, const std::string &at2,
70			const std::string &at3);
71			TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
72			const std::string &at3, const std::string &at4);
73	gezelter	1711
74	tim	1720	double getRcutForAtomType(AtomType* at);
75
76			std::string getWildCard() {
77			return wildCardAtomTypeName_;
78			}
79
80			void setWildCard(const std::string& wildCard) {
81			wildCardAtomTypeName_ = wildCard;
82			}
83
84			protected:
85
86			void addAtomType(const std::string &at, AtomType* atomType);
87			void addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
88			void addBendType(const std::string &at1, const std::string &at2,
89			const std::string &at3, BendType* bendType);
90			void addTorsionType(const std::string &at1, const std::string &at2,
91			const std::string &at3, const std::string &at4, TorsionType* torsionType);
92
93			private:
94			std::string ffPath_;
95			ifstrstream forceFile_;
96			bool hasVariant_;
97			std::string variant_;
98
99			std::string wildCardAtomTypeName_;
100
101			typedef TypeContainer<AtomType, 1> AtomTypeContainer;
102			typedef TypeContainer<BondType, 2> BondTypeContainer;
103			typedef TypeContainer<BendType, 3> BendTypeContainer;
104			typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
105
106			AtomTypeContainer atomTypeCont_;
107			BondTypeContainer bondTypeCont_;
108			BendTypeContainer bendTypeCont_;
109			TorsionTypeContainer torsionTypeCont_;
110	gezelter	1711	};
111
112	tim	1720	typedef GenericFactory<ForceField> ForceFieldFactory;
113
114			}//end namespace oopse
115	gezelter	1711	#endif
116