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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 308 by mmeineke, Mon Mar 10 21:44:31 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 22 | Line 24 | class bend_set{ (public)
24  
25   class bend_set{
26   public:
27 <  bend_set(){}
27 >  bend_set(){ isGhost = 0; }
28    ~bend_set(){}
29  
30 +  int ghost;
31 +  int isGhost;
32 +
33    int a;
34    int b;
35    int c;
# Line 54 | Line 59 | class ForceFields{ (public)
59    virtual void initializeBonds( bond_pair* the_bonds ) = 0;
60    virtual void initializeBends( bend_set* the_bends ) = 0;
61    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
62 <  virtual void doForces( int calcPot ) = 0;
62 >  virtual void doForces( int calcPot );
63  
64 +  void setFortranForceLoop( void (*fsub) doForceLoopList ){
65 +    fortranForceLoop = fsub;
66 +  }
67 +
68   protected:
69    
70 +  void initFortran( void );
71 +  void (*fortranForceLoop) doForceLoopList;
72 +
73    FILE *frcFile;
74    SimInfo* entry_plug;
75    
# Line 77 | Line 89 | class TraPPEFF : public ForceFields{ (public)
89    void initializeBonds( bond_pair* the_bonds );
90    void initializeBends( bend_set* the_bends );
91    void initializeTorsions( torsion_set* the_torsions );
80 –  void doForces( int ) {}
92   };
93  
94  
# Line 91 | Line 102 | class DipoleTestFF : public ForceFields{ (public)
102    void initializeBonds( bond_pair* the_bonds );
103    void initializeBends( bend_set* the_bends );
104    void initializeTorsions( torsion_set* the_torsions );
94 –  void doForces( int ) {}
105   };
106  
107   class TraPPE_ExFF : public ForceFields{
# Line 104 | Line 114 | class TraPPE_ExFF : public ForceFields{ (public)
114    void initializeBonds( bond_pair* the_bonds );
115    void initializeBends( bend_set* the_bends );
116    void initializeTorsions( torsion_set* the_torsions );
117 <  void doForces( int ) {}
117 >
118 > private:
119 >  
120 >  void fastForward( char* stopText, char* searchOwner );
121   };
122  
123   class LJ_FF : public ForceFields{
# Line 117 | Line 130 | class LJ_FF : public ForceFields{ (public)
130    void initializeBonds( bond_pair* the_bonds );
131    void initializeBends( bend_set* the_bends );
132    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 );
133  
134   private:
135  
136    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 );
137   };
138  
139 < class LJ_FF : public ForceFields{
139 > // class SSD_FF : public ForceFields{
140  
141 < public:
142 <  SSD_FF();
143 <  virtual ~SSD_FF();
141 > // public:
142 > //   SSD_FF();
143 > //   virtual ~SSD_FF();
144    
145 <  void initializeAtoms( void );
146 <  void initializeBonds( bond_pair* the_bonds );
147 <  void initializeBends( bend_set* the_bends );
148 <  void initializeTorsions( torsion_set* the_torsions );
149 <  void setSSDfortran( void (*fortranSub)( double* positionArray,
150 <                                         double* forceArray,
151 <                                         double* potentialEnergy,
152 <                                         short int* doPotentialCalc ) ){
153 <    doSSDfortran = fortranSub;
154 <  }
155 <  void doForces( int );
145 > //   void initializeAtoms( void );
146 > //   void initializeBonds( bond_pair* the_bonds );
147 > //   void initializeBends( bend_set* the_bends );
148 > //   void initializeTorsions( torsion_set* the_torsions );
149 > //   void setSSDfortran( void (*fortranSub)( double* positionArray,
150 > //                                       double* forceArray,
151 > //                                       double* potentialEnergy,
152 > //                                       short int* doPotentialCalc ) ){
153 > //     doSSDfortran = fortranSub;
154 > //   }
155 > //   void doForces( int );
156  
157 < private:
157 > // private:
158  
159 <  void fastForward( char* stopText, char* searchOwner );
159 > //   void fastForward( char* stopText, char* searchOwner );
160    
161 <  // set our sister fortran module's function to be our own.
162 <  void wrapMe( void );
163 <  void (*doSSDfortran)( double* positionArray,
164 <                        double* forceArray,
165 <                        double* potentialEnergy,
166 <                        short int* doPotentialCalc );
167 <  void initFortran( void );
168 < };
161 > //   // set our sister fortran module's function to be our own.
162 > //   void wrapMe( void );
163 > //   void (*doSSDfortran)( double* positionArray,
164 > //                      double* forceArray,
165 > //                      double* potentialEnergy,
166 > //                      short int* doPotentialCalc );
167 > //   void initFortran( void );
168 > // };
169  
170   #endif

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