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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 294 by mmeineke, Thu Mar 6 17:04:09 2003 UTC vs.
Revision 308 by mmeineke, Mon Mar 10 21:44:31 2003 UTC

# Line 24 | 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 56 | 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;
# Line 64 | Line 67 | class ForceFields{ (public)
67  
68   protected:
69    
70 +  void initFortran( void );
71    void (*fortranForceLoop) doForceLoopList;
72  
73    FILE *frcFile;
# Line 85 | 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 );
88 –  void doForces( int ) {}
92   };
93  
94  
# Line 99 | 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 );
102 –  void doForces( int ) {}
105   };
106  
107   class TraPPE_ExFF : public ForceFields{
# Line 112 | 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 );
115 –  void doForces( int );
117  
118   private:
119    
120    void fastForward( char* stopText, char* searchOwner );
120 –  void initFortran( void );
121 –
121   };
122  
123   class LJ_FF : public ForceFields{
# Line 132 | Line 131 | class LJ_FF : public ForceFields{ (public)
131    void initializeBends( bend_set* the_bends );
132    void initializeTorsions( torsion_set* the_torsions );
133  
135 –  void doForces( int );
136 –
134   private:
135  
136    void fastForward( char* stopText, char* searchOwner );
140 –
141 –  void initFortran( void );
137   };
138  
139   // class SSD_FF : public ForceFields{

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