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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 420 by mmeineke, Thu Mar 27 17:32:03 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 96 | Line 101 | class ForceFields{ (public)
101  
102   };
103  
99 – class TraPPEFF : public ForceFields{
104  
105 + class DUFF : public ForceFields{
106 +
107   public:
108 <  TraPPEFF();
109 <  virtual ~TraPPEFF();
108 >  DUFF();
109 >  virtual ~DUFF();
110  
111 <  void readParams(){}
112 <  void cleanMe( void ){}
111 >  void readParams();
112 >  void cleanMe( void );
113  
114 <  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
114 >  void initializeAtoms( int nAtoms, Atom** atomArray );
115    void initializeBonds( int nBonds, Bond** bondArray,
116 <                        bond_pair* the_bonds ) {}
116 >                        bond_pair* the_bonds );
117    void initializeBends( int nBends, Bend** bendArray,
118 <                        bend_set* the_bends ) {}
118 >                        bend_set* the_bends );
119    void initializeTorsions( int nTorsions, Torsion** torsionArray,
120 <                           torsion_set* the_torsions ) {}
120 >                           torsion_set* the_torsions );
121 >
122 >  void initForceField( int ljMixRule );
123 >
124 > private:
125    
126 +  void fastForward( char* stopText, char* searchOwner );
127   };
128  
129 + class LJFF : public ForceFields{
130  
119 – class DipoleTestFF : public ForceFields{
120 –
131   public:
132 <  DipoleTestFF();
133 <  virtual ~DipoleTestFF();
132 >  LJFF();
133 >  virtual ~LJFF();
134    
125 –  void readParams(){}
126 –  void cleanMe( void ){}
135  
136 <  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
136 >  void readParams();
137 >  void cleanMe( void );
138 >
139 >  void initializeAtoms( int nAtoms, Atom** atomArray );
140    void initializeBonds( int nBonds, Bond** bondArray,
141 <                        bond_pair* the_bonds ) {}
141 >                        bond_pair* the_bonds );
142    void initializeBends( int nBends, Bend** bendArray,
143 <                        bend_set* the_bends ) {}
143 >                        bend_set* the_bends );
144    void initializeTorsions( int nTorsions, Torsion** torsionArray,
145 <                           torsion_set* the_torsions ) {}
145 >                           torsion_set* the_torsions );
146 >
147 >  void initForceField( int ljMixRule );
148 >
149 > private:
150 >
151 >  void fastForward( char* stopText, char* searchOwner );
152 >
153   };
154  
155 < class TraPPE_ExFF : public ForceFields{
155 > class EAM_FF : public ForceFields{
156  
157   public:
158 <  TraPPE_ExFF();
159 <  virtual ~TraPPE_ExFF();
158 >  EAM_FF();
159 >  virtual ~EAM_FF();
160 >  
161  
162    void readParams();
163    void cleanMe( void );
# Line 151 | Line 170 | class TraPPE_ExFF : public ForceFields{ (public)
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 <  
177 >
178    void fastForward( char* stopText, char* searchOwner );
179 +  
180 +  double eamRcut;
181   };
182  
183 < class LJ_FF : public ForceFields{
183 > class WATER : public ForceFields{
184  
185   public:
186 <  LJ_FF();
187 <  virtual ~LJ_FF();
164 <  
186 >  WATER();
187 >  virtual ~WATER();
188  
189    void readParams();
190    void cleanMe( void );
168 –
191    void initializeAtoms( int nAtoms, Atom** atomArray );
192    void initializeBonds( int nBonds, Bond** bondArray,
193                          bond_pair* the_bonds );
# Line 173 | Line 195 | class LJ_FF : public ForceFields{ (public)
195                          bend_set* the_bends );
196    void initializeTorsions( int nTorsions, Torsion** torsionArray,
197                             torsion_set* the_torsions );
198 < private:
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  

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