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Comparing branches/new_design/OOPSE-3.0/src/UseTheForce/ForceField.hpp (file contents):
Revision 1716, Fri Nov 5 21:04:13 2004 UTC vs.
Revision 1758 by tim, Fri Nov 19 17:56:32 2004 UTC

# Line 1 | Line 1
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  
9 – #include "utils/Tuple.hpp"
10 – #include "types/ShapeAtomType.hpp"
43   #include "io/basic_ifstrstream.hpp"
44 + #include "utils/TypeContainer.hpp"
45 + #include "types/AtomType.hpp"
46 + #include "types/BondType.hpp"
47 + #include "types/BendType.hpp"
48 + #include "types/TorsionType.hpp"
49  
50 < using namespace std;
14 < using namespace oopse;
50 > namespace oopse {
51  
52 + /**
53 + * @class ForceFiled ForceField.hpp ''UseTheForce/ForceField.hpp"
54 + * @brief
55 + */
56   class ForceField{
57  
58 < public:
58 >    public:
59  
60 <  ForceField(){
21 <    hasVariant=false;
22 <    ffPath = getenv("FORCE_PARAM_PATH");
23 <    if( ffPath.empty() ) {
24 <      STR_DEFINE(ffPath, FRC_PATH );
25 <    }  
26 <  }
60 >        ForceField();
61  
62 <  virtual ~ForceFields(){}
62 >        virtual ~ForceFields(){}
63  
64 <  void setVariant(const string &variant) { hasVariant = true; theVariant = variant; }
65 <  virtual void readParams( void ) = 0;  
66 <  
67 <  AtomType* getMatchingAtomType(const string &at);
68 <  BondType* getMatchingBondType(const string &at1, const string &at2);
69 <  BendType* getMatchingBendType(const string &at1, const string &at2,
36 <                                const string &at3);
37 <  TorsionType* getMatchingTorsionType(const string &at1, const string &at2,
38 <                                      const string &at3, const string &at4);
64 >        void setVariant(const std::string &variant) {
65 >            hasVariant_ = true;
66 >            variant_ = variant;
67 >        }
68 >        
69 >        virtual void parse(const std::string& filename) = 0;  
70  
71 <  double getRcutForAtomType(AtomType* at);
72 <  
73 < protected:
74 <  
75 <  string ffPath;
76 <  ifstrstream forceFile;
46 <  bool hasVariant;
47 <  string variant;
48 <  map<string, AtomType*> atomTypeMap;
49 <  map<pair<string,string>, BondType*> bondTypeMap;
50 <  map<tuple3<string,string,string>, BendType*> bendTypeMap;
51 <  map<tuple4<string,string,string,string>, TorsionType*> torsionTypeMap;
52 <  string wildCardAtomTypeName;
71 >        AtomType* getAtomType(const std::string &at);
72 >        BondType* getBondType(const std::string &at1, const std::string &at2);
73 >        BendType* getBendType(const std::string &at1, const std::string &at2,
74 >                                    const std::string &at3);
75 >        TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
76 >                                          const std::string &at3, const std::string &at4);
77  
78 < };
78 >        //avoid make virtual function public
79 >        //Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
80 >        virtual double getRcutFromAtomType(AtomType* at);
81  
82 +        std::string getWildCard() {
83 +            return wildCardAtomTypeName_;
84 +        }
85  
86 +        void setWildCard(const std::string& wildCard) {
87 +            wildCardAtomTypeName_ = wildCard;
88 +        }
89 +
90 +    protected:
91 +        
92 +        bool addAtomType(const std::string &at, AtomType* atomType);
93 +        bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
94 +        bool addBendType(const std::string &at1, const std::string &at2,
95 +                                    const std::string &at3, BendType* bendType);
96 +        bool addTorsionType(const std::string &at1, const std::string &at2,
97 +                                          const std::string &at3, const std::string &at4, TorsionType* torsionType);
98 +
99 +        ifstrstream* openForceFieldFile(const std::string& filename);
100 +    private:  
101 +        std::string ffPath_;
102 +        bool hasVariant_;
103 +        std::string variant_;
104 +
105 +        std::string wildCardAtomTypeName_;
106 +
107 +        typedef TypeContainer<AtomType, 1> AtomTypeContainer;
108 +        typedef TypeContainer<BondType, 2> BondTypeContainer;
109 +        typedef TypeContainer<BendType, 3> BendTypeContainer;
110 +        typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
111 +
112 +        AtomTypeContainer atomTypeCont_;    
113 +        BondTypeContainer bondTypeCont_;
114 +        BendTypeContainer bendTypeCont_;
115 +        TorsionTypeContainer torsionTypeCont_;
116 + };
117 +
118 +
119 + }//end namespace oopse
120   #endif
121  

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