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 <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 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);

        //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;
        }

    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);

        ifstrstream* openForceFieldFile(const std::string& filename);
    private:  
        std::string ffPath_;
        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:	1740
Committed:	Mon Nov 15 23:00:32 2004 UTC (19 years, 8 months ago) by tim
File size:	4072 byte(s)
Log Message:	adding ForceFieldFactory and LJFF classes
#	Content
1	/*
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	#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 <string>
41	#include <utilities>
42
43	#include "utils/Tuple.hpp"
44	#include "types/ShapeAtomType.hpp"
45	#include "io/basic_ifstrstream.hpp"
46	#include "utils/TypeContainer.hpp"
47
48	namespace oopse {
49
50	/**
51	* @class ForceFiled ForceField.hpp ''UseTheForce/ForceField.hpp"
52	* @brief
53	*/
54	class ForceField{
55
56	public:
57
58	ForceField();
59
60	virtual ~ForceFields(){}
61
62	void setVariant(const std::string &variant) {
63	hasVariant_ = true;
64	variant_ = variant;
65	}
66
67	virtual void parse(const std::string& filename) = 0;
68
69	AtomType* getAtomType(const std::string &at);
70	BondType* getBondType(const std::string &at1, const std::string &at2);
71	BendType* getBendType(const std::string &at1, const std::string &at2,
72	const std::string &at3);
73	TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
74	const std::string &at3, const std::string &at4);
75
76	//avoid make virtual function public
77	//Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
78	virtual double getRcutFromAtomType(AtomType* at);
79
80	std::string getWildCard() {
81	return wildCardAtomTypeName_;
82	}
83
84	void setWildCard(const std::string& wildCard) {
85	wildCardAtomTypeName_ = wildCard;
86	}
87
88	protected:
89
90	void addAtomType(const std::string &at, AtomType* atomType);
91	void addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
92	void addBendType(const std::string &at1, const std::string &at2,
93	const std::string &at3, BendType* bendType);
94	void addTorsionType(const std::string &at1, const std::string &at2,
95	const std::string &at3, const std::string &at4, TorsionType* torsionType);
96
97	ifstrstream* openForceFieldFile(const std::string& filename);
98	private:
99	std::string ffPath_;
100	bool hasVariant_;
101	std::string variant_;
102
103	std::string wildCardAtomTypeName_;
104
105	typedef TypeContainer<AtomType, 1> AtomTypeContainer;
106	typedef TypeContainer<BondType, 2> BondTypeContainer;
107	typedef TypeContainer<BendType, 3> BendTypeContainer;
108	typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
109
110	AtomTypeContainer atomTypeCont_;
111	BondTypeContainer bondTypeCont_;
112	BendTypeContainer bendTypeCont_;
113	TorsionTypeContainer torsionTypeCont_;
114	};
115
116	typedef GenericFactory<ForceField> ForceFieldFactory;
117
118	}//end namespace oopse
119	#endif
120