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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 657 by chuckv, Wed Jul 30 21:17:01 2003 UTC vs.
Revision 1180 by chrisfen, Thu May 20 20:24:07 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 > #include <math.h>
11  
12   #include "Atom.hpp"
13   #include "SimInfo.hpp"
14 + #include "StuntDouble.hpp"
15  
16   #ifdef IS_MPI
17   #include "mpiForceField.h"
# Line 73 | Line 75 | class ForceFields{ (public)
75    virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
76                                     torsion_set* the_torsions ) = 0;
77    virtual void initForceField( int ljMixRule ) = 0;
78 +  virtual void initRestraints();
79 +  virtual void dumpzAngle();
80  
81    virtual void calcRcut( void );
82 +  virtual void setRcut( double LJrcut );
83    virtual void doForces( int calcPot, int calcStress );
84  
85 <  void setFortranForceLoop( void (*fsub) doForceLoopList ){
85 >  void setFortranForceLoop( doForceLoop_TD fsub ){
86      fortranForceLoop = fsub;
87    }
88  
89   protected:
90    
91    void initFortran( int ljMixPolicy, int useReactionField );
92 <  void (*fortranForceLoop) doForceLoopList;
92 >  doForceLoop_TD fortranForceLoop;
93  
94    FILE *frcFile;
95    SimInfo* entry_plug;
# Line 94 | Line 99 | class ForceFields{ (public)
99    char* eof_test;
100    double bigSigma;
101  
102 +  vector<StuntDouble*> myStunts;
103 +
104   };
105  
106  
# Line 175 | Line 182 | class EAM_FF : public ForceFields{ (private)
182    double eamRcut;
183   };
184  
185 + class WATER : public ForceFields{
186 +
187 + public:
188 +  WATER();
189 +  virtual ~WATER();
190 +
191 +  void readParams();
192 +  void cleanMe( void );
193 +  void initializeAtoms( int nAtoms, Atom** atomArray );
194 +  void initializeBonds( int nBonds, Bond** bondArray,
195 +                        bond_pair* the_bonds );
196 +  void initializeBends( int nBends, Bend** bendArray,
197 +                        bend_set* the_bends );
198 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
199 +                           torsion_set* the_torsions );
200 +  void initForceField( int ljMixRule );
201 +
202 + private:
203 +  
204 +  void fastForward( char* stopText, char* searchOwner );
205 +  void sectionSearch( char* secHead, char* stopText, char* searchOwner );
206 +
207 + };
208 +
209   #endif
210  

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