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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 424 by mmeineke, Thu Mar 27 20:36:16 2003 UTC vs.
Revision 999 by chrisfen, Fri Jan 30 15:01:09 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 ForceFields{ (public)
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 TraPPE_ExFF : public ForceFields{ (private)
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 147 | Line 147 | class LJ_FF : public ForceFields{ (private)
147  
148   };
149  
150 + class EAM_FF : public ForceFields{
151 +
152 + public:
153 +  EAM_FF();
154 +  virtual ~EAM_FF();
155 +  
156 +
157 +  void readParams();
158 +  void cleanMe( void );
159 +
160 +  void initializeAtoms( int nAtoms, Atom** atomArray );
161 +  void initializeBonds( int nBonds, Bond** bondArray,
162 +                        bond_pair* the_bonds );
163 +  void initializeBends( int nBends, Bend** bendArray,
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 +  
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 +  void initializeAtoms( int nAtoms, Atom** atomArray );
187 +  void initializeBonds( int nBonds, Bond** bondArray,
188 +                        bond_pair* the_bonds );
189 +  void initializeBends( int nBends, Bend** bendArray,
190 +                        bend_set* the_bends );
191 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
192 +                           torsion_set* the_torsions );
193 +  void initForceField( int ljMixRule );
194 +
195 + private:
196 +  
197 +  void fastForward( char* stopText, char* searchOwner );
198 +  void sectionSearch( char* secHead, char* stopText, char* searchOwner );
199 +
200 + };
201 +
202   #endif
203  

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