ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE_old/src/mdtools/libmdCode/ForceFields.hpp
(Generate patch)

Comparing trunk/OOPSE_old/src/mdtools/libmdCode/ForceFields.hpp (file contents):
Revision 270 by mmeineke, Fri Feb 14 17:08:46 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 <                                         short int* doPotentialCalc ) ){
124 <    doLJfortran = fortranSub;
125 <  }
134 >
135    void doForces( int );
136  
137   private:
138  
139    void fastForward( char* stopText, char* searchOwner );
140 <  
132 <  // set our sister fortran module's function to be our own.
133 <  void wrapMe( void );
134 <  void (*doLJfortran)( double* positionArray,
135 <                       double* forceArray,
136 <                       double* potentialEnergy,
137 <                       short int* doPotentialCalc );
140 >
141    void initFortran( void );
142   };
143  
144 + // class SSD_FF : public ForceFields{
145 +
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 );
161 +
162 + // private:
163 +
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 + // };
174 +
175   #endif

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines