src/UseTheForce/ForceField.hpp

 /*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
 /**
  * @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:	2172
Committed:	Tue Apr 12 18:30:37 2005 UTC (19 years, 3 months ago) by tim
File size:	5597 byte(s)
Log Message:	destory atom type in fortran side
#	User	Rev	Content
1	gezelter	1930	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			/**
43			* @file ForceField.hpp
44			* @author tlin
45			* @date 11/04/2004
46			* @time 22:51am
47			* @version 1.0
48			*/
49
50	gezelter	1711	#ifndef USETHEFORCE_FORCEFIELD_HPP
51			#define USETHEFORCE_FORCEFIELD_HPP
52
53			#define MK_STR(s) # s
54			#define STR_DEFINE(t, s) t = MK_STR(s)
55
56	gezelter	1930	#include <string>
57			#include <utility>
58	gezelter	1711
59			#include "io/basic_ifstrstream.hpp"
60	gezelter	1930	#include "utils/TypeContainer.hpp"
61			#include "types/AtomType.hpp"
62			#include "types/BondType.hpp"
63			#include "types/BendType.hpp"
64			#include "types/TorsionType.hpp"
65	gezelter	1711
66	gezelter	1930	namespace oopse {
67	gezelter	1711
68	gezelter	1930	/**
69			* @class ForceField ForceField.hpp ''UseTheForce/ForceField.hpp"
70			* @brief
71			*/
72	gezelter	1711	class ForceField{
73
74	gezelter	1930	public:
75	gezelter	1711
76	gezelter	1930	typedef TypeContainer<AtomType, 1> AtomTypeContainer;
77			typedef TypeContainer<BondType, 2> BondTypeContainer;
78			typedef TypeContainer<BendType, 3> BendTypeContainer;
79			typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
80
81			ForceField();
82	gezelter	1711
83	tim	2172	virtual ~ForceField();
84	gezelter	1711
85	gezelter	1930	std::string getForceFieldFileName() {
86			return forceFieldFileName_;
87			}
88	gezelter	1711
89	gezelter	1930	void setForceFieldFileName(const std::string& filename) {
90			forceFieldFileName_ = filename;
91			}
92
93			virtual void parse(const std::string& filename) = 0;
94	gezelter	1711
95	gezelter	1930	AtomType* getAtomType(const std::string &at);
96			BondType* getBondType(const std::string &at1, const std::string &at2);
97			BendType* getBendType(const std::string &at1, const std::string &at2,
98			const std::string &at3);
99			TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
100			const std::string &at3, const std::string &at4);
101
102			BondType* getExactBondType(const std::string &at1, const std::string &at2);
103			BendType* getExactBendType(const std::string &at1, const std::string &at2,
104			const std::string &at3);
105			TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2,
106			const std::string &at3, const std::string &at4);
107
108
109			//avoid make virtual function public
110			//Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
111			virtual double getRcutFromAtomType(AtomType* at);
112
113			std::string getWildCard() {
114			return wildCardAtomTypeName_;
115			}
116
117			void setWildCard(const std::string& wildCard) {
118			wildCardAtomTypeName_ = wildCard;
119			}
120
121
122			unsigned int getNAtomType() {
123			return atomTypeCont_.size();
124			}
125
126			bool addAtomType(const std::string &at, AtomType* atomType);
127
128			bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
129
130			bool addBendType(const std::string &at1, const std::string &at2,
131			const std::string &at3, BendType* bendType);
132
133			bool addTorsionType(const std::string &at1, const std::string &at2,
134			const std::string &at3, const std::string &at4, TorsionType* torsionType);
135
136			ifstrstream* openForceFieldFile(const std::string& filename);
137
138			protected:
139
140			AtomTypeContainer atomTypeCont_;
141			BondTypeContainer bondTypeCont_;
142			BendTypeContainer bendTypeCont_;
143			TorsionTypeContainer torsionTypeCont_;
144
145			private:
146			std::string ffPath_;
147
148			std::string wildCardAtomTypeName_;
149
150			std::string forceFieldFileName_;
151	gezelter	1711	};
152
153	gezelter	1930
154			}//end namespace oopse
155	gezelter	1711	#endif
156