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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 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  
107 < class TraPPE_ExFF : public ForceFields{
107 > class DUFF : public ForceFields{
108  
109   public:
110 <  TraPPE_ExFF();
111 <  virtual ~TraPPE_ExFF();
110 >  DUFF();
111 >  virtual ~DUFF();
112  
113    void readParams();
114    void cleanMe( void );
# Line 121 | Line 128 | class LJ_FF : public ForceFields{
128    void fastForward( char* stopText, char* searchOwner );
129   };
130  
131 < class LJ_FF : public ForceFields{
131 > class LJFF : public ForceFields{
132  
133   public:
134 <  LJ_FF();
135 <  virtual ~LJ_FF();
134 >  LJFF();
135 >  virtual ~LJFF();
136    
137  
138    void readParams();
# Line 146 | Line 153 | class EAM_FF : public ForceFields{
153    void fastForward( char* stopText, char* searchOwner );
154  
155   };
156 +
157   class EAM_FF : public ForceFields{
158  
159   public:
# Line 166 | Line 174 | class EAM_FF : public ForceFields{ (private)
174  
175    void initForceField( int ljMixRule );
176  
177 +  void calcRcut( void );
178   private:
179  
180    void fastForward( char* stopText, char* searchOwner );
181 +  
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

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