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root/group/trunk/OOPSE-1.0/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE-1.0/libmdtools/ForceFields.hpp (file contents):
Revision 1425 by gezelter, Fri Jul 16 18:58:03 2004 UTC vs.
Revision 1426 by gezelter, Wed Jul 28 16:26:33 2004 UTC

# Line 67 | Line 67 | class ForceFields{ (public)
67    virtual void readParams( void ) = 0;
68    
69    virtual void cleanMe( void ) = 0;
70 –  
70  
71 +
72    virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
73    virtual void initializeBonds( int nBonds, Bond** bondArray,
74                                  bond_pair* the_bonds ) = 0;
# Line 84 | Line 84 | class ForceFields{ (public)
84    virtual void setRcut( double LJrcut );
85    virtual void doForces( int calcPot, int calcStress );
86  
87 +  virtual double getAtomTypeMass(char* atomType) = 0;
88 +
89    void setFortranForceLoop( doForceLoop_TD fsub ){
90      fortranForceLoop = fsub;
91    }
# Line 124 | Line 126 | class DUFF : public ForceFields{ (public)
126                             torsion_set* the_torsions );
127  
128    void initForceField( int ljMixRule );
129 +  double getAtomTypeMass(char* atomType);
130  
131   private:
132    
# Line 149 | Line 152 | class LJFF : public ForceFields{ (public)
152                             torsion_set* the_torsions );
153  
154    void initForceField( int ljMixRule );
155 +  double getAtomTypeMass(char* atomType);
156  
157   private:
158  
# Line 178 | Line 182 | class EAM_FF : public ForceFields{ (private)
182    void initForceField( int ljMixRule );
183  
184    void calcRcut( void );
185 +  double getAtomTypeMass(char* atomType);
186   private:
187  
188    void fastForward( char* stopText, char* searchOwner );
# Line 201 | Line 206 | class WATER : public ForceFields{ (public)
206    void initializeTorsions( int nTorsions, Torsion** torsionArray,
207                             torsion_set* the_torsions );
208    void initForceField( int ljMixRule );
209 +  double getAtomTypeMass(char* atomType);
210  
211   private:
212    

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