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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 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 167 | Line 167 | class EAM_FF : public ForceFields{ (public)
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

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