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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 290 by chuckv, Thu Feb 27 21:25:47 2003 UTC vs.
Revision 299 by mmeineke, Fri Mar 7 19:31:02 2003 UTC

# Line 11 | Line 11 | class bond_pair{
11   #include "mpiForceField.h"
12   #endif
13  
14 + #include <fortranWrapDefines.hpp>
15 +
16   class bond_pair{
17   public:
18    bond_pair(){}
# Line 54 | Line 56 | class ForceFields{ (public)
56    virtual void initializeBonds( bond_pair* the_bonds ) = 0;
57    virtual void initializeBends( bend_set* the_bends ) = 0;
58    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
59 <  virtual void doForces( int calcPot ) = 0;
59 >  virtual void doForces( int calcPot );
60  
61 +  void setFortranForceLoop( void (*fsub) doForceLoopList ){
62 +    fortranForceLoop = fsub;
63 +  }
64 +
65   protected:
66    
67 +  void initFortran( void );
68 +  void (*fortranForceLoop) doForceLoopList;
69 +
70    FILE *frcFile;
71    SimInfo* entry_plug;
72    
# Line 77 | Line 86 | class TraPPEFF : public ForceFields{ (public)
86    void initializeBonds( bond_pair* the_bonds );
87    void initializeBends( bend_set* the_bends );
88    void initializeTorsions( torsion_set* the_torsions );
80 –  void doForces( int ) {}
89   };
90  
91  
# Line 91 | Line 99 | class DipoleTestFF : public ForceFields{ (public)
99    void initializeBonds( bond_pair* the_bonds );
100    void initializeBends( bend_set* the_bends );
101    void initializeTorsions( torsion_set* the_torsions );
94 –  void doForces( int ) {}
102   };
103  
104   class TraPPE_ExFF : public ForceFields{
# Line 104 | Line 111 | class TraPPE_ExFF : public ForceFields{ (public)
111    void initializeBonds( bond_pair* the_bonds );
112    void initializeBends( bend_set* the_bends );
113    void initializeTorsions( torsion_set* the_torsions );
114 <  void doForces( int ) {}
114 >
115 > private:
116 >  
117 >  void fastForward( char* stopText, char* searchOwner );
118   };
119  
120   class LJ_FF : public ForceFields{
# Line 117 | Line 127 | class LJ_FF : public ForceFields{ (public)
127    void initializeBonds( bond_pair* the_bonds );
128    void initializeBends( bend_set* the_bends );
129    void initializeTorsions( torsion_set* the_torsions );
120 –  void setLJfortran( void (*fortranSub)( double* positionArray,
121 –                                         double* forceArray,
122 –                                         double* potentialEnergy,
123 –                                         double* tau,
124 –                                         short int* doPotentialCalc,
125 –                                         int* isError ) ){
126 –    doLJfortran = fortranSub;
127 –  }
128 –  void doForces( int );
130  
131   private:
132  
133    void fastForward( char* stopText, char* searchOwner );
133 –  
134 –  // set our sister fortran module's function to be our own.
135 –  void wrapMe( void );
136 –  void (*doLJfortran)( double* positionArray,
137 –                       double* forceArray,
138 –                       double* potentialEnergy,
139 –                       double* tau,
140 –                       short int* doPotentialCalc,
141 –                       int* isError );
142 –  void initFortran( void );
134   };
135  
136 < class LJ_FF : public ForceFields{
136 > // class SSD_FF : public ForceFields{
137  
138 < public:
139 <  SSD_FF();
140 <  virtual ~SSD_FF();
138 > // public:
139 > //   SSD_FF();
140 > //   virtual ~SSD_FF();
141    
142 <  void initializeAtoms( void );
143 <  void initializeBonds( bond_pair* the_bonds );
144 <  void initializeBends( bend_set* the_bends );
145 <  void initializeTorsions( torsion_set* the_torsions );
146 <  void setSSDfortran( void (*fortranSub)( double* positionArray,
147 <                                         double* forceArray,
148 <                                         double* potentialEnergy,
149 <                                         short int* doPotentialCalc ) ){
150 <    doSSDfortran = fortranSub;
151 <  }
152 <  void doForces( int );
142 > //   void initializeAtoms( void );
143 > //   void initializeBonds( bond_pair* the_bonds );
144 > //   void initializeBends( bend_set* the_bends );
145 > //   void initializeTorsions( torsion_set* the_torsions );
146 > //   void setSSDfortran( void (*fortranSub)( double* positionArray,
147 > //                                       double* forceArray,
148 > //                                       double* potentialEnergy,
149 > //                                       short int* doPotentialCalc ) ){
150 > //     doSSDfortran = fortranSub;
151 > //   }
152 > //   void doForces( int );
153  
154 < private:
154 > // private:
155  
156 <  void fastForward( char* stopText, char* searchOwner );
156 > //   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 (*doSSDfortran)( double* positionArray,
161 <                        double* forceArray,
162 <                        double* potentialEnergy,
163 <                        short int* doPotentialCalc );
164 <  void initFortran( void );
165 < };
158 > //   // set our sister fortran module's function to be our own.
159 > //   void wrapMe( void );
160 > //   void (*doSSDfortran)( double* positionArray,
161 > //                      double* forceArray,
162 > //                      double* potentialEnergy,
163 > //                      short int* doPotentialCalc );
164 > //   void initFortran( void );
165 > // };
166  
167   #endif

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