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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 1180 by chrisfen, Thu May 20 20:24:07 2004 UTC

# Line 5 | Line 5
5   #define STR_DEFINE(t, s) t = MK_STR(s)
6  
7  
8 < #include <cstdio>
9 < #include <cstdlib>
8 > #include <stdio.h>
9 > #include <stdlib.h>
10 > #include <math.h>
11  
12   #include "Atom.hpp"
13   #include "SimInfo.hpp"
14 + #include "StuntDouble.hpp"
15  
16   #ifdef IS_MPI
17   #include "mpiForceField.h"
# Line 60 | Line 62 | class ForceFields{ (public)
62    virtual ~ForceFields(){}
63    
64    void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
65 <  virtual void initializeAtoms( void ) = 0;
66 <  virtual void initializeBonds( bond_pair* the_bonds ) = 0;
67 <  virtual void initializeBends( bend_set* the_bends ) = 0;
68 <  virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
65 >  
66 >  virtual void readParams( void ) = 0;
67 >  virtual void cleanMe( void ) = 0;
68 >  
69 >
70 >  virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
71 >  virtual void initializeBonds( int nBonds, Bond** bondArray,
72 >                                bond_pair* the_bonds ) = 0;
73 >  virtual void initializeBends( int nBends, Bend** bendArray,
74 >                                bend_set* the_bends ) = 0;
75 >  virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
76 >                                   torsion_set* the_torsions ) = 0;
77    virtual void initForceField( int ljMixRule ) = 0;
78 +  virtual void initRestraints();
79 +  virtual void dumpzAngle();
80 +
81 +  virtual void calcRcut( void );
82 +  virtual void setRcut( double LJrcut );
83    virtual void doForces( int calcPot, int calcStress );
84  
85 <  void setFortranForceLoop( void (*fsub) doForceLoopList ){
85 >  void setFortranForceLoop( doForceLoop_TD fsub ){
86      fortranForceLoop = fsub;
87    }
88  
89   protected:
90    
91    void initFortran( int ljMixPolicy, int useReactionField );
92 <  void (*fortranForceLoop) doForceLoopList;
92 >  doForceLoop_TD fortranForceLoop;
93  
94    FILE *frcFile;
95    SimInfo* entry_plug;
# Line 82 | Line 97 | class ForceFields{ (public)
97    int lineNum;
98    char readLine[500];
99    char* eof_test;
100 +  double bigSigma;
101  
102 +  vector<StuntDouble*> myStunts;
103 +
104   };
105  
88 – class TraPPEFF : public ForceFields{
106  
107 + class DUFF : public ForceFields{
108 +
109   public:
110 <  TraPPEFF();
111 <  virtual ~TraPPEFF();
93 <  
94 <  void initializeAtoms( void );
95 <  void initForceField( int ljMixRule ) {}
96 <  void initializeBonds( bond_pair* the_bonds );
97 <  void initializeBends( bend_set* the_bends );
98 <  void initializeTorsions( torsion_set* the_torsions );
99 < };
110 >  DUFF();
111 >  virtual ~DUFF();
112  
113 +  void readParams();
114 +  void cleanMe( void );
115  
116 < class DipoleTestFF : public ForceFields{
116 >  void initializeAtoms( int nAtoms, Atom** atomArray );
117 >  void initializeBonds( int nBonds, Bond** bondArray,
118 >                        bond_pair* the_bonds );
119 >  void initializeBends( int nBends, Bend** bendArray,
120 >                        bend_set* the_bends );
121 >  void initializeTorsions( int nTorsions, Torsion** torsionArray,
122 >                           torsion_set* the_torsions );
123  
124 < public:
125 <  DipoleTestFF();
126 <  virtual ~DipoleTestFF();
124 >  void initForceField( int ljMixRule );
125 >
126 > private:
127    
128 <  void initializeAtoms( void );
109 <  void initForceField( int ljMixRule ) {}
110 <  void initializeBonds( bond_pair* the_bonds );
111 <  void initializeBends( bend_set* the_bends );
112 <  void initializeTorsions( torsion_set* the_torsions );
128 >  void fastForward( char* stopText, char* searchOwner );
129   };
130  
131 < class TraPPE_ExFF : public ForceFields{
131 > class LJFF : public ForceFields{
132  
133   public:
134 <  TraPPE_ExFF();
135 <  virtual ~TraPPE_ExFF();
134 >  LJFF();
135 >  virtual ~LJFF();
136    
137 <  void initializeAtoms( void );
137 >
138 >  void readParams();
139 >  void cleanMe( void );
140 >
141 >  void initializeAtoms( int nAtoms, Atom** atomArray );
142 >  void initializeBonds( int nBonds, Bond** bondArray,
143 >                        bond_pair* the_bonds );
144 >  void initializeBends( int nBends, Bend** bendArray,
145 >                        bend_set* the_bends );
146 >  void initializeTorsions( int nTorsions, Torsion** torsionArray,
147 >                           torsion_set* the_torsions );
148 >
149    void initForceField( int ljMixRule );
123 –  void initializeBonds( bond_pair* the_bonds );
124 –  void initializeBends( bend_set* the_bends );
125 –  void initializeTorsions( torsion_set* the_torsions );
150  
151   private:
152 <  
152 >
153    void fastForward( char* stopText, char* searchOwner );
154 +
155   };
156  
157 < class LJ_FF : public ForceFields{
157 > class EAM_FF : public ForceFields{
158  
159   public:
160 <  LJ_FF();
161 <  virtual ~LJ_FF();
160 >  EAM_FF();
161 >  virtual ~EAM_FF();
162    
163 <  void initializeAtoms( void );
163 >
164 >  void readParams();
165 >  void cleanMe( void );
166 >
167 >  void initializeAtoms( int nAtoms, Atom** atomArray );
168 >  void initializeBonds( int nBonds, Bond** bondArray,
169 >                        bond_pair* the_bonds );
170 >  void initializeBends( int nBends, Bend** bendArray,
171 >                        bend_set* the_bends );
172 >  void initializeTorsions( int nTorsions, Torsion** torsionArray,
173 >                           torsion_set* the_torsions );
174 >
175    void initForceField( int ljMixRule );
140 –  void initializeBonds( bond_pair* the_bonds );
141 –  void initializeBends( bend_set* the_bends );
142 –  void initializeTorsions( torsion_set* the_torsions );
176  
177 +  void calcRcut( void );
178   private:
179  
180    void fastForward( char* stopText, char* searchOwner );
181 +  
182 +  double eamRcut;
183   };
184  
185 + class WATER : public ForceFields{
186 +
187 + public:
188 +  WATER();
189 +  virtual ~WATER();
190 +
191 +  void readParams();
192 +  void cleanMe( void );
193 +  void initializeAtoms( int nAtoms, Atom** atomArray );
194 +  void initializeBonds( int nBonds, Bond** bondArray,
195 +                        bond_pair* the_bonds );
196 +  void initializeBends( int nBends, Bend** bendArray,
197 +                        bend_set* the_bends );
198 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
199 +                           torsion_set* the_torsions );
200 +  void initForceField( int ljMixRule );
201 +
202 + private:
203 +  
204 +  void fastForward( char* stopText, char* searchOwner );
205 +  void sectionSearch( char* secHead, char* stopText, char* searchOwner );
206 +
207 + };
208 +
209   #endif
210  

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