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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/ForceFields.hpp
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/ForceFields.hpp (file contents):
Revision 291 by mmeineke, Wed Mar 5 20:35:54 2003 UTC vs.
Revision 345 by mmeineke, Fri Mar 14 18:35:35 2003 UTC

# Line 1 | Line 1
1   #ifndef __FORCEFIELDS_H__
2   #define __FORCEFIELDS_H__
3  
4 + #define MK_STR(s) # s
5 + #define STR_DEFINE(t, s) t = MK_STR(s)
6 +
7 +
8   #include <cstdio>
9   #include <cstdlib>
10  
# Line 11 | Line 15 | class bond_pair{
15   #include "mpiForceField.h"
16   #endif
17  
18 + #include <fortranWrapDefines.hpp>
19 +
20   class bond_pair{
21   public:
22    bond_pair(){}
# Line 22 | Line 28 | class bend_set{ (public)
28  
29   class bend_set{
30   public:
31 <  bend_set(){}
31 >  bend_set(){ isGhost = 0; }
32    ~bend_set(){}
33  
34 +  int ghost;
35 +  int isGhost;
36 +
37    int a;
38    int b;
39    int c;
# Line 54 | Line 63 | class ForceFields{ (public)
63    virtual void initializeBonds( bond_pair* the_bonds ) = 0;
64    virtual void initializeBends( bend_set* the_bends ) = 0;
65    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
66 <  virtual void doForces( int calcPot ) = 0;
66 >  virtual void doForces( int calcPot );
67  
68 +  void setFortranForceLoop( void (*fsub) doForceLoopList ){
69 +    fortranForceLoop = fsub;
70 +  }
71 +
72   protected:
73    
74 +  void initFortran( void );
75 +  void (*fortranForceLoop) doForceLoopList;
76 +
77    FILE *frcFile;
78    SimInfo* entry_plug;
79    
# Line 77 | Line 93 | class TraPPEFF : public ForceFields{ (public)
93    void initializeBonds( bond_pair* the_bonds );
94    void initializeBends( bend_set* the_bends );
95    void initializeTorsions( torsion_set* the_torsions );
80 –  void doForces( int ) {}
96   };
97  
98  
# Line 91 | Line 106 | class DipoleTestFF : public ForceFields{ (public)
106    void initializeBonds( bond_pair* the_bonds );
107    void initializeBends( bend_set* the_bends );
108    void initializeTorsions( torsion_set* the_torsions );
94 –  void doForces( int ) {}
109   };
110  
111   class TraPPE_ExFF : public ForceFields{
# Line 104 | Line 118 | class TraPPE_ExFF : public ForceFields{ (public)
118    void initializeBonds( bond_pair* the_bonds );
119    void initializeBends( bend_set* the_bends );
120    void initializeTorsions( torsion_set* the_torsions );
107 –  void doForces( int );
121  
109 –  void setTPEfortran( void (*fortranSub)( double* positionArray,
110 –                                          double* forceArray,
111 –                                          double* potentialEnergy,
112 –                                          double* tau,
113 –                                          short int* doPotentialCalc,
114 –                                          int* isError ) ){
115 –    doTPEfortran = fortranSub;
116 –  }
117 –
122   private:
123    
124    void fastForward( char* stopText, char* searchOwner );
121 –  
122 –  // set our sister fortran module's function to be our own.
123 –  void wrapMe( void );
124 –  void (*doTPEfortran)( double* positionArray,
125 –                        double* forceArray,
126 –                        double* potentialEnergy,
127 –                        double* tau,
128 –                        short int* doPotentialCalc,
129 –                        int* isError );
130 –  void initFortran( void );
131 –
125   };
126  
127   class LJ_FF : public ForceFields{
# Line 141 | Line 134 | class LJ_FF : public ForceFields{ (public)
134    void initializeBonds( bond_pair* the_bonds );
135    void initializeBends( bend_set* the_bends );
136    void initializeTorsions( torsion_set* the_torsions );
144 –  void setLJfortran( void (*fortranSub)( double* positionArray,
145 –                                         double* forceArray,
146 –                                         double* potentialEnergy,
147 –                                         double* tau,
148 –                                         short int* doPotentialCalc,
149 –                                         int* isError ) ){
150 –    doLJfortran = fortranSub;
151 –  }
152 –  void doForces( int );
137  
138   private:
139  
140    void fastForward( char* stopText, char* searchOwner );
157 –  
158 –  // set our sister fortran module's function to be our own.
159 –  void wrapMe( void );
160 –  void (*doLJfortran)( double* positionArray,
161 –                       double* forceArray,
162 –                       double* potentialEnergy,
163 –                       double* tau,
164 –                       short int* doPotentialCalc,
165 –                       int* isError );
166 –  void initFortran( void );
141   };
142  
169 – // class SSD_FF : public ForceFields{
170 –
171 – // public:
172 – //   SSD_FF();
173 – //   virtual ~SSD_FF();
174 –  
175 – //   void initializeAtoms( void );
176 – //   void initializeBonds( bond_pair* the_bonds );
177 – //   void initializeBends( bend_set* the_bends );
178 – //   void initializeTorsions( torsion_set* the_torsions );
179 – //   void setSSDfortran( void (*fortranSub)( double* positionArray,
180 – //                                       double* forceArray,
181 – //                                       double* potentialEnergy,
182 – //                                       short int* doPotentialCalc ) ){
183 – //     doSSDfortran = fortranSub;
184 – //   }
185 – //   void doForces( int );
186 –
187 – // private:
188 –
189 – //   void fastForward( char* stopText, char* searchOwner );
190 –  
191 – //   // set our sister fortran module's function to be our own.
192 – //   void wrapMe( void );
193 – //   void (*doSSDfortran)( double* positionArray,
194 – //                      double* forceArray,
195 – //                      double* potentialEnergy,
196 – //                      short int* doPotentialCalc );
197 – //   void initFortran( void );
198 – // };
199 –
143   #endif
144 +

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