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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 559 by mmeineke, Thu Jun 19 22:02:44 2003 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 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 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( void (*fsub) doForceLoopList ){
81 >  void setFortranForceLoop( doForceLoop_TD fsub ){
82      fortranForceLoop = fsub;
83    }
84  
85   protected:
86    
87    void initFortran( int ljMixPolicy, int useReactionField );
88 <  void (*fortranForceLoop) doForceLoopList;
88 >  doForceLoop_TD fortranForceLoop;
89  
90    FILE *frcFile;
91    SimInfo* entry_plug;
# Line 167 | Line 168 | class EAM_FF : public ForceFields{ (public)
168  
169    void initForceField( int ljMixRule );
170  
171 +  void calcRcut( void );
172   private:
173  
174    void fastForward( char* stopText, char* searchOwner );
175 +  
176 +  double eamRcut;
177 + };
178  
179 + class WATER : public ForceFields{
180 +
181 + public:
182 +  WATER();
183 +  virtual ~WATER();
184 +
185 +  void readParams();
186 +  void cleanMe( void );
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 +  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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