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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 294 by mmeineke, Thu Mar 6 17:04:09 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 56 | Line 58 | class ForceFields{ (protected)
58    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
59    virtual void doForces( int calcPot ) = 0;
60  
61 +  void setFortranForceLoop( void (*fsub) doForceLoopList ){
62 +    fortranForceLoop = fsub;
63 +  }
64 +
65   protected:
66    
67 +  void (*fortranForceLoop) doForceLoopList;
68 +
69    FILE *frcFile;
70    SimInfo* entry_plug;
71    
# Line 104 | Line 112 | class TraPPE_ExFF : public ForceFields{ (public)
112    void initializeBonds( bond_pair* the_bonds );
113    void initializeBends( bend_set* the_bends );
114    void initializeTorsions( torsion_set* the_torsions );
115 <  void doForces( int ) {}
115 >  void doForces( int );
116 >
117 > private:
118 >  
119 >  void fastForward( char* stopText, char* searchOwner );
120 >  void initFortran( void );
121 >
122   };
123  
124   class LJ_FF : public ForceFields{
# Line 117 | Line 131 | class LJ_FF : public ForceFields{ (public)
131    void initializeBonds( bond_pair* the_bonds );
132    void initializeBends( bend_set* the_bends );
133    void initializeTorsions( torsion_set* the_torsions );
134 <  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 <  }
134 >
135    void doForces( int );
136  
137   private:
138  
139    void fastForward( char* stopText, char* searchOwner );
140 <  
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 );
140 >
141    void initFortran( void );
142   };
143  
144 < class LJ_FF : public ForceFields{
144 > // class SSD_FF : public ForceFields{
145  
146 < public:
147 <  SSD_FF();
148 <  virtual ~SSD_FF();
146 > // public:
147 > //   SSD_FF();
148 > //   virtual ~SSD_FF();
149    
150 <  void initializeAtoms( void );
151 <  void initializeBonds( bond_pair* the_bonds );
152 <  void initializeBends( bend_set* the_bends );
153 <  void initializeTorsions( torsion_set* the_torsions );
154 <  void setSSDfortran( void (*fortranSub)( double* positionArray,
155 <                                         double* forceArray,
156 <                                         double* potentialEnergy,
157 <                                         short int* doPotentialCalc ) ){
158 <    doSSDfortran = fortranSub;
159 <  }
160 <  void doForces( int );
150 > //   void initializeAtoms( void );
151 > //   void initializeBonds( bond_pair* the_bonds );
152 > //   void initializeBends( bend_set* the_bends );
153 > //   void initializeTorsions( torsion_set* the_torsions );
154 > //   void setSSDfortran( void (*fortranSub)( double* positionArray,
155 > //                                       double* forceArray,
156 > //                                       double* potentialEnergy,
157 > //                                       short int* doPotentialCalc ) ){
158 > //     doSSDfortran = fortranSub;
159 > //   }
160 > //   void doForces( int );
161  
162 < private:
162 > // private:
163  
164 <  void fastForward( char* stopText, char* searchOwner );
164 > //   void fastForward( char* stopText, char* searchOwner );
165    
166 <  // set our sister fortran module's function to be our own.
167 <  void wrapMe( void );
168 <  void (*doSSDfortran)( double* positionArray,
169 <                        double* forceArray,
170 <                        double* potentialEnergy,
171 <                        short int* doPotentialCalc );
172 <  void initFortran( void );
173 < };
166 > //   // set our sister fortran module's function to be our own.
167 > //   void wrapMe( void );
168 > //   void (*doSSDfortran)( double* positionArray,
169 > //                      double* forceArray,
170 > //                      double* potentialEnergy,
171 > //                      short int* doPotentialCalc );
172 > //   void initFortran( void );
173 > // };
174  
175   #endif

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