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

Comparing trunk/mdtools/headers/ForceFields.hpp (file contents):
Revision 225 by mmeineke, Wed Jan 8 21:54:20 2003 UTC vs.
Revision 237 by mmeineke, Fri Jan 17 21:53:33 2003 UTC

# Line 65 | Line 65 | class ForceFields{ (public)
65    virtual void initializeBonds( bond_pair* the_bonds ) = 0;
66    virtual void initializeBends( bend_set* the_bends ) = 0;
67    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
68 +  virtual void doForces( void ) = 0;
69  
70   protected:
71    
# Line 87 | Line 88 | class TraPPEFF : public ForceFields{ (public)
88    void initializeBonds( bond_pair* the_bonds );
89    void initializeBends( bend_set* the_bends );
90    void initializeTorsions( torsion_set* the_torsions );
91 +  void doForces( void ) {}
92   };
93  
94  
# Line 100 | 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 );
105 +  void doForces( void ) {}
106   };
107  
108   class TraPPE_ExFF : public ForceFields{
# Line 112 | Line 115 | class TraPPE_ExFF : public ForceFields{ (public)
115    void initializeBonds( bond_pair* the_bonds );
116    void initializeBends( bend_set* the_bends );
117    void initializeTorsions( torsion_set* the_torsions );
118 +  void doForces( void ) {}
119   };
120  
121   class LJ_FF : public ForceFields{
# Line 124 | Line 128 | class LJ_FF : public ForceFields{ (public)
128    void initializeBonds( bond_pair* the_bonds );
129    void initializeBends( bend_set* the_bends );
130    void initializeTorsions( torsion_set* the_torsions );
131 +  void setLJfortran( void (*fortranSub)( double* positionArray,
132 +                                         double* forceArray,
133 +                                         double* potentialEnergy,
134 +                                         short int* doPotentialCalc ) ){
135 +    doLJfortran = fortranSub;
136 +  }
137 +  void doForces( void );
138  
139   private:
140  
141    void fastForward( char* stopText, char* searchOwner );
142 +  
143 +  // set our sister fortran module's function to be our own.
144 +  void wrapMe( void );
145 +  void (*doLJfortran)( double* positionArray,
146 +                       double* forceArray,
147 +                       double* potentialEnergy,
148 +                       short int* doPotentialCalc );
149  
150   };
151  

Diff Legend

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