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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 1261 by gezelter, Fri Jun 11 14:14:10 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 56 | Line 58 | class ForceFields{ (public)
58   class ForceFields{
59  
60   public:
61 <  ForceFields(){ frcFile = NULL; entry_plug = NULL; }
61 >  ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;}
62 >  ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); }
63    virtual ~ForceFields(){}
64    
65    void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
66    
67    virtual void readParams( void ) = 0;
68 +  
69    virtual void cleanMe( void ) = 0;
70    
71  
# Line 73 | Line 77 | class ForceFields{ (public)
77    virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
78                                     torsion_set* the_torsions ) = 0;
79    virtual void initForceField( int ljMixRule ) = 0;
80 +  virtual void initRestraints();
81 +  virtual void dumpzAngle();
82  
83    virtual void calcRcut( void );
84 +  virtual void setRcut( double LJrcut );
85    virtual void doForces( int calcPot, int calcStress );
86  
87 <  void setFortranForceLoop( void (*fsub) doForceLoopList ){
87 >  void setFortranForceLoop( doForceLoop_TD fsub ){
88      fortranForceLoop = fsub;
89    }
90  
91   protected:
92    
93    void initFortran( int ljMixPolicy, int useReactionField );
94 <  void (*fortranForceLoop) doForceLoopList;
94 >  doForceLoop_TD fortranForceLoop;
95  
96    FILE *frcFile;
97    SimInfo* entry_plug;
# Line 92 | Line 99 | class ForceFields{ (public)
99    int lineNum;
100    char readLine[500];
101    char* eof_test;
102 +  char variant[100];
103 +  short int has_variant;
104    double bigSigma;
105  
106   };
107  
108  
109 < class TraPPE_ExFF : public ForceFields{
109 > class DUFF : public ForceFields{
110  
111   public:
112 <  TraPPE_ExFF();
113 <  virtual ~TraPPE_ExFF();
112 >  DUFF();
113 >  virtual ~DUFF();
114  
115    void readParams();
116    void cleanMe( void );
# Line 121 | Line 130 | class TraPPE_ExFF : public ForceFields{ (private)
130    void fastForward( char* stopText, char* searchOwner );
131   };
132  
133 < class LJ_FF : public ForceFields{
133 > class LJFF : public ForceFields{
134  
135   public:
136 <  LJ_FF();
137 <  virtual ~LJ_FF();
136 >  LJFF();
137 >  virtual ~LJFF();
138    
139  
140    void readParams();
# Line 146 | Line 155 | class LJ_FF : public ForceFields{ (private)
155    void fastForward( char* stopText, char* searchOwner );
156  
157   };
158 +
159   class EAM_FF : public ForceFields{
160  
161   public:
162    EAM_FF();
163 +  EAM_FF(char* the_variant);
164    virtual ~EAM_FF();
165    
166  
# Line 166 | Line 177 | class EAM_FF : public ForceFields{ (public)
177  
178    void initForceField( int ljMixRule );
179  
180 +  void calcRcut( void );
181   private:
182  
183    void fastForward( char* stopText, char* searchOwner );
184 +  
185 +  double eamRcut;
186 + };
187  
188 + class WATER : public ForceFields{
189 +
190 + public:
191 +  WATER();
192 +  virtual ~WATER();
193 +
194 +  void readParams();
195 +  void cleanMe( void );
196 +  void initializeAtoms( int nAtoms, Atom** atomArray );
197 +  void initializeBonds( int nBonds, Bond** bondArray,
198 +                        bond_pair* the_bonds );
199 +  void initializeBends( int nBends, Bend** bendArray,
200 +                        bend_set* the_bends );
201 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
202 +                           torsion_set* the_torsions );
203 +  void initForceField( int ljMixRule );
204 +
205 + private:
206 +  
207 +  void fastForward( char* stopText, char* searchOwner );
208 +  void sectionSearch( char* secHead, char* stopText, char* searchOwner );
209 +
210   };
211  
212   #endif

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