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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 424 by mmeineke, Thu Mar 27 20:36:16 2003 UTC vs.
Revision 1187 by chrisfen, Sat May 22 18:16:18 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 97 | Line 102 | class TraPPE_ExFF : public ForceFields{
102   };
103  
104  
105 < class TraPPE_ExFF : public ForceFields{
105 > class DUFF : public ForceFields{
106  
107   public:
108 <  TraPPE_ExFF();
109 <  virtual ~TraPPE_ExFF();
108 >  DUFF();
109 >  virtual ~DUFF();
110  
111    void readParams();
112    void cleanMe( void );
# Line 121 | Line 126 | class LJ_FF : public ForceFields{
126    void fastForward( char* stopText, char* searchOwner );
127   };
128  
129 < class LJ_FF : public ForceFields{
129 > class LJFF : public ForceFields{
130  
131   public:
132 <  LJ_FF();
133 <  virtual ~LJ_FF();
132 >  LJFF();
133 >  virtual ~LJFF();
134    
135  
136    void readParams();
# Line 147 | Line 152 | class LJ_FF : public ForceFields{ (private)
152  
153   };
154  
155 + class EAM_FF : public ForceFields{
156 +
157 + public:
158 +  EAM_FF();
159 +  virtual ~EAM_FF();
160 +  
161 +
162 +  void readParams();
163 +  void cleanMe( void );
164 +
165 +  void initializeAtoms( int nAtoms, Atom** atomArray );
166 +  void initializeBonds( int nBonds, Bond** bondArray,
167 +                        bond_pair* the_bonds );
168 +  void initializeBends( int nBends, Bend** bendArray,
169 +                        bend_set* the_bends );
170 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
171 +                           torsion_set* the_torsions );
172 +
173 +  void initForceField( int ljMixRule );
174 +
175 +  void calcRcut( void );
176 + private:
177 +
178 +  void fastForward( char* stopText, char* searchOwner );
179 +  
180 +  double eamRcut;
181 + };
182 +
183 + class WATER : public ForceFields{
184 +
185 + public:
186 +  WATER();
187 +  virtual ~WATER();
188 +
189 +  void readParams();
190 +  void cleanMe( void );
191 +  void initializeAtoms( int nAtoms, Atom** atomArray );
192 +  void initializeBonds( int nBonds, Bond** bondArray,
193 +                        bond_pair* the_bonds );
194 +  void initializeBends( int nBends, Bend** bendArray,
195 +                        bend_set* the_bends );
196 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
197 +                           torsion_set* the_torsions );
198 +  void initForceField( int ljMixRule );
199 +
200 + private:
201 +  
202 +  void fastForward( char* stopText, char* searchOwner );
203 +  void sectionSearch( char* secHead, char* stopText, char* searchOwner );
204 +
205 + };
206 +
207   #endif
208  

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