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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 359 by mmeineke, Mon Mar 17 21:38:57 2003 UTC vs.
Revision 362 by mmeineke, Tue Mar 18 21:25:45 2003 UTC

# Line 64 | Line 64 | class ForceFields{ (public)
64    virtual void initializeBonds( bond_pair* the_bonds ) = 0;
65    virtual void initializeBends( bend_set* the_bends ) = 0;
66    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
67 <  virtual void doForces( int calcPot );
67 >  virtual void initForceField( int ljMixRule ) = 0;
68 >  virtual void doForces( int calcPot, int calcStress );
69  
70    void setFortranForceLoop( void (*fsub) doForceLoopList ){
71      fortranForceLoop = fsub;
# Line 91 | Line 92 | class TraPPEFF : public ForceFields{ (public)
92    virtual ~TraPPEFF();
93    
94    void initializeAtoms( void );
95 +  void initForceField( int ljMixRule ) {}
96    void initializeBonds( bond_pair* the_bonds );
97    void initializeBends( bend_set* the_bends );
98    void initializeTorsions( torsion_set* the_torsions );
# Line 104 | Line 106 | class DipoleTestFF : public ForceFields{ (public)
106    virtual ~DipoleTestFF();
107    
108    void initializeAtoms( void );
109 +  void initForceField( int ljMixRule ) {}
110    void initializeBonds( bond_pair* the_bonds );
111    void initializeBends( bend_set* the_bends );
112    void initializeTorsions( torsion_set* the_torsions );
# Line 116 | Line 119 | class TraPPE_ExFF : public ForceFields{ (public)
119    virtual ~TraPPE_ExFF();
120    
121    void initializeAtoms( void );
122 +  void initForceField( int ljMixRule );
123    void initializeBonds( bond_pair* the_bonds );
124    void initializeBends( bend_set* the_bends );
125    void initializeTorsions( torsion_set* the_torsions );
# Line 132 | Line 136 | class LJ_FF : public ForceFields{ (public)
136    virtual ~LJ_FF();
137    
138    void initializeAtoms( void );
139 +  void initForceField( int ljMixRule );
140    void initializeBonds( bond_pair* the_bonds );
141    void initializeBends( bend_set* the_bends );
142    void initializeTorsions( torsion_set* the_torsions );

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