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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 420 by mmeineke, Thu Mar 27 17:32:03 2003 UTC vs.
Revision 424 by mmeineke, Thu Mar 27 20:36:16 2003 UTC

# Line 96 | Line 96 | class ForceFields{ (protected)
96  
97   };
98  
99 – class TraPPEFF : public ForceFields{
99  
101 – public:
102 –  TraPPEFF();
103 –  virtual ~TraPPEFF();
104 –
105 –  void readParams(){}
106 –  void cleanMe( void ){}
107 –
108 –  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
109 –  void initializeBonds( int nBonds, Bond** bondArray,
110 –                        bond_pair* the_bonds ) {}
111 –  void initializeBends( int nBends, Bend** bendArray,
112 –                        bend_set* the_bends ) {}
113 –  void initializeTorsions( int nTorsions, Torsion** torsionArray,
114 –                           torsion_set* the_torsions ) {}
115 –  
116 – };
117 –
118 –
119 – class DipoleTestFF : public ForceFields{
120 –
121 – public:
122 –  DipoleTestFF();
123 –  virtual ~DipoleTestFF();
124 –  
125 –  void readParams(){}
126 –  void cleanMe( void ){}
127 –
128 –  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
129 –  void initializeBonds( int nBonds, Bond** bondArray,
130 –                        bond_pair* the_bonds ) {}
131 –  void initializeBends( int nBends, Bend** bendArray,
132 –                        bend_set* the_bends ) {}
133 –  void initializeTorsions( int nTorsions, Torsion** torsionArray,
134 –                           torsion_set* the_torsions ) {}
135 – };
136 –
100   class TraPPE_ExFF : public ForceFields{
101  
102   public:
# Line 151 | Line 114 | class TraPPE_ExFF : public ForceFields{ (public)
114    void initializeTorsions( int nTorsions, Torsion** torsionArray,
115                             torsion_set* the_torsions );
116  
117 +  void initForceField( int ljMixRule );
118 +
119   private:
120    
121    void fastForward( char* stopText, char* searchOwner );
# Line 173 | Line 138 | class LJ_FF : public ForceFields{ (public)
138                          bend_set* the_bends );
139    void initializeTorsions( int nTorsions, Torsion** torsionArray,
140                             torsion_set* the_torsions );
141 +
142 +  void initForceField( int ljMixRule );
143 +
144   private:
145  
146    void fastForward( char* stopText, char* searchOwner );

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