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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

# Line 75 | Line 75 | class ForceFields{ (public)
75    virtual void initForceField( int ljMixRule ) = 0;
76  
77    virtual void calcRcut( void );
78 +  virtual void setRcut( double LJrcut );
79    virtual void doForces( int calcPot, int calcStress );
80  
81    void setFortranForceLoop( doForceLoop_TD fsub ){
# Line 183 | Line 184 | class WATER : public ForceFields{ (public)
184  
185    void readParams();
186    void cleanMe( void );
186 –
187    void initializeAtoms( int nAtoms, Atom** atomArray );
188    void initializeBonds( int nBonds, Bond** bondArray,
189                          bond_pair* the_bonds );
# Line 191 | Line 191 | class WATER : public ForceFields{ (public)
191                          bend_set* the_bends );
192    void initializeTorsions( int nTorsions, Torsion** torsionArray,
193                             torsion_set* the_torsions );
194 –
194    void initForceField( int ljMixRule );
195  
196   private:
197    
198    void fastForward( char* stopText, char* searchOwner );
199 +  void sectionSearch( char* secHead, char* stopText, char* searchOwner );
200 +
201   };
202  
203   #endif

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