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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 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  
99 – class TraPPEFF : public ForceFields{
108  
109 + class DUFF : public ForceFields{
110 +
111   public:
112 <  TraPPEFF();
113 <  virtual ~TraPPEFF();
112 >  DUFF();
113 >  virtual ~DUFF();
114  
115 <  void readParams(){}
116 <  void cleanMe( void ){}
115 >  void readParams();
116 >  void cleanMe( void );
117  
118 <  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
118 >  void initializeAtoms( int nAtoms, Atom** atomArray );
119    void initializeBonds( int nBonds, Bond** bondArray,
120 <                        bond_pair* the_bonds ) {}
120 >                        bond_pair* the_bonds );
121    void initializeBends( int nBends, Bend** bendArray,
122 <                        bend_set* the_bends ) {}
122 >                        bend_set* the_bends );
123    void initializeTorsions( int nTorsions, Torsion** torsionArray,
124 <                           torsion_set* the_torsions ) {}
124 >                           torsion_set* the_torsions );
125 >
126 >  void initForceField( int ljMixRule );
127 >
128 > private:
129    
130 +  void fastForward( char* stopText, char* searchOwner );
131   };
132  
133 + class LJFF : public ForceFields{
134  
119 – class DipoleTestFF : public ForceFields{
120 –
135   public:
136 <  DipoleTestFF();
137 <  virtual ~DipoleTestFF();
136 >  LJFF();
137 >  virtual ~LJFF();
138    
125 –  void readParams(){}
126 –  void cleanMe( void ){}
139  
140 <  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
140 >  void readParams();
141 >  void cleanMe( void );
142 >
143 >  void initializeAtoms( int nAtoms, Atom** atomArray );
144    void initializeBonds( int nBonds, Bond** bondArray,
145 <                        bond_pair* the_bonds ) {}
145 >                        bond_pair* the_bonds );
146    void initializeBends( int nBends, Bend** bendArray,
147 <                        bend_set* the_bends ) {}
147 >                        bend_set* the_bends );
148    void initializeTorsions( int nTorsions, Torsion** torsionArray,
149 <                           torsion_set* the_torsions ) {}
149 >                           torsion_set* the_torsions );
150 >
151 >  void initForceField( int ljMixRule );
152 >
153 > private:
154 >
155 >  void fastForward( char* stopText, char* searchOwner );
156 >
157   };
158  
159 < class TraPPE_ExFF : public ForceFields{
159 > class EAM_FF : public ForceFields{
160  
161   public:
162 <  TraPPE_ExFF();
163 <  virtual ~TraPPE_ExFF();
162 >  EAM_FF();
163 >  EAM_FF(char* the_variant);
164 >  virtual ~EAM_FF();
165 >  
166  
167    void readParams();
168    void cleanMe( void );
# Line 151 | Line 175 | class TraPPE_ExFF : public ForceFields{ (public)
175    void initializeTorsions( int nTorsions, Torsion** torsionArray,
176                             torsion_set* the_torsions );
177  
178 +  void initForceField( int ljMixRule );
179 +
180 +  void calcRcut( void );
181   private:
182 <  
182 >
183    void fastForward( char* stopText, char* searchOwner );
184 +  
185 +  double eamRcut;
186   };
187  
188 < class LJ_FF : public ForceFields{
188 > class WATER : public ForceFields{
189  
190   public:
191 <  LJ_FF();
192 <  virtual ~LJ_FF();
164 <  
191 >  WATER();
192 >  virtual ~WATER();
193  
194    void readParams();
195    void cleanMe( void );
168 –
196    void initializeAtoms( int nAtoms, Atom** atomArray );
197    void initializeBonds( int nBonds, Bond** bondArray,
198                          bond_pair* the_bonds );
# Line 173 | Line 200 | class LJ_FF : public ForceFields{ (public)
200                          bend_set* the_bends );
201    void initializeTorsions( int nTorsions, Torsion** torsionArray,
202                             torsion_set* the_torsions );
203 < private:
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  

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