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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 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

# Line 5 | Line 5
5   #define STR_DEFINE(t, s) t = MK_STR(s)
6  
7  
8 < #include <cstdio>
9 < #include <cstdlib>
8 > #include <stdio.h>
9 > #include <stdlib.h>
10  
11   #include "Atom.hpp"
12   #include "SimInfo.hpp"
# Line 96 | Line 96 | class ForceFields{ (protected)
96  
97   };
98  
99 – class TraPPEFF : public ForceFields{
99  
100 + class DUFF : public ForceFields{
101 +
102   public:
103 <  TraPPEFF();
104 <  virtual ~TraPPEFF();
103 >  DUFF();
104 >  virtual ~DUFF();
105  
106 <  void readParams(){}
107 <  void cleanMe( void ){}
106 >  void readParams();
107 >  void cleanMe( void );
108  
109 <  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
109 >  void initializeAtoms( int nAtoms, Atom** atomArray );
110    void initializeBonds( int nBonds, Bond** bondArray,
111 <                        bond_pair* the_bonds ) {}
111 >                        bond_pair* the_bonds );
112    void initializeBends( int nBends, Bend** bendArray,
113 <                        bend_set* the_bends ) {}
113 >                        bend_set* the_bends );
114    void initializeTorsions( int nTorsions, Torsion** torsionArray,
115 <                           torsion_set* the_torsions ) {}
115 <  
116 < };
115 >                           torsion_set* the_torsions );
116  
117 +  void initForceField( int ljMixRule );
118  
119 < class DipoleTestFF : public ForceFields{
120 <
121 < public:
122 <  DipoleTestFF();
123 <  virtual ~DipoleTestFF();
119 > private:
120    
121 <  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 ) {}
121 >  void fastForward( char* stopText, char* searchOwner );
122   };
123  
124 < class TraPPE_ExFF : public ForceFields{
124 > class LJFF : public ForceFields{
125  
126   public:
127 <  TraPPE_ExFF();
128 <  virtual ~TraPPE_ExFF();
127 >  LJFF();
128 >  virtual ~LJFF();
129 >  
130  
131    void readParams();
132    void cleanMe( void );
# Line 151 | Line 139 | class TraPPE_ExFF : public ForceFields{ (public)
139    void initializeTorsions( int nTorsions, Torsion** torsionArray,
140                             torsion_set* the_torsions );
141  
142 +  void initForceField( int ljMixRule );
143 +
144   private:
145 <  
145 >
146    void fastForward( char* stopText, char* searchOwner );
147 +
148   };
149  
150 < class LJ_FF : public ForceFields{
150 > class EAM_FF : public ForceFields{
151  
152   public:
153 <  LJ_FF();
154 <  virtual ~LJ_FF();
153 >  EAM_FF();
154 >  virtual ~EAM_FF();
155    
156  
157    void readParams();
# Line 173 | Line 164 | class LJ_FF : public ForceFields{ (public)
164                          bend_set* the_bends );
165    void initializeTorsions( int nTorsions, Torsion** torsionArray,
166                             torsion_set* the_torsions );
167 +
168 +  void initForceField( int ljMixRule );
169 +
170 +  void calcRcut( void );
171   private:
172  
173    void fastForward( char* stopText, char* searchOwner );
174 <
174 >  
175 >  double eamRcut;
176   };
177  
178   #endif

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