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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 500 by chuckv, Tue Apr 15 20:40:04 2003 UTC vs.
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 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 77 | Line 77 | class ForceFields{ (public)
77    virtual void calcRcut( void );
78    virtual void doForces( int calcPot, int calcStress );
79  
80 <  void setFortranForceLoop( void (*fsub) doForceLoopList ){
80 >  void setFortranForceLoop( doForceLoop_TD fsub ){
81      fortranForceLoop = fsub;
82    }
83  
84   protected:
85    
86    void initFortran( int ljMixPolicy, int useReactionField );
87 <  void (*fortranForceLoop) doForceLoopList;
87 >  doForceLoop_TD fortranForceLoop;
88  
89    FILE *frcFile;
90    SimInfo* entry_plug;
# Line 97 | Line 97 | class TraPPE_ExFF : public ForceFields{
97   };
98  
99  
100 < class TraPPE_ExFF : public ForceFields{
100 > class DUFF : public ForceFields{
101  
102   public:
103 <  TraPPE_ExFF();
104 <  virtual ~TraPPE_ExFF();
103 >  DUFF();
104 >  virtual ~DUFF();
105  
106    void readParams();
107    void cleanMe( void );
# Line 121 | Line 121 | class LJ_FF : public ForceFields{
121    void fastForward( char* stopText, char* searchOwner );
122   };
123  
124 < class LJ_FF : public ForceFields{
124 > class LJFF : public ForceFields{
125  
126   public:
127 <  LJ_FF();
128 <  virtual ~LJ_FF();
127 >  LJFF();
128 >  virtual ~LJFF();
129    
130  
131    void readParams();
# Line 146 | Line 146 | class EAM_FF : public ForceFields{
146    void fastForward( char* stopText, char* searchOwner );
147  
148   };
149 +
150   class EAM_FF : public ForceFields{
151  
152   public:
# Line 166 | Line 167 | class EAM_FF : public ForceFields{ (private)
167  
168    void initForceField( int ljMixRule );
169  
170 +  void calcRcut( void );
171   private:
172  
173    void fastForward( char* stopText, char* searchOwner );
174 +  
175 +  double eamRcut;
176 + };
177  
178 + class WATER : public ForceFields{
179 +
180 + public:
181 +  WATER();
182 +  virtual ~WATER();
183 +
184 +  void readParams();
185 +  void cleanMe( void );
186 +
187 +  void initializeAtoms( int nAtoms, Atom** atomArray );
188 +  void initializeBonds( int nBonds, Bond** bondArray,
189 +                        bond_pair* the_bonds );
190 +  void initializeBends( int nBends, Bend** bendArray,
191 +                        bend_set* the_bends );
192 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
193 +                           torsion_set* the_torsions );
194 +
195 +  void initForceField( int ljMixRule );
196 +
197 + private:
198 +  
199 +  void fastForward( char* stopText, char* searchOwner );
200   };
201  
202   #endif

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