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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 1097 by gezelter, Mon Apr 12 20:32:20 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  
11   #include "Atom.hpp"
12   #include "SimInfo.hpp"
# Line 75 | Line 75 | class ForceFields{ (public)
75    virtual void initForceField( int ljMixRule ) = 0;
76  
77    virtual void calcRcut( void );
78 +  virtual void setRcut( double LJrcut );
79    virtual void doForces( int calcPot, int calcStress );
80  
81 <  void setFortranForceLoop( void (*fsub) doForceLoopList ){
81 >  void setFortranForceLoop( doForceLoop_TD fsub ){
82      fortranForceLoop = fsub;
83    }
84  
85   protected:
86    
87    void initFortran( int ljMixPolicy, int useReactionField );
88 <  void (*fortranForceLoop) doForceLoopList;
88 >  doForceLoop_TD fortranForceLoop;
89  
90    FILE *frcFile;
91    SimInfo* entry_plug;
# Line 97 | Line 98 | class ForceFields{ (public)
98   };
99  
100  
101 < class TraPPE_ExFF : public ForceFields{
101 > class DUFF : public ForceFields{
102  
103   public:
104 <  TraPPE_ExFF();
105 <  virtual ~TraPPE_ExFF();
104 >  DUFF();
105 >  virtual ~DUFF();
106  
107    void readParams();
108    void cleanMe( void );
# Line 121 | Line 122 | class TraPPE_ExFF : public ForceFields{ (private)
122    void fastForward( char* stopText, char* searchOwner );
123   };
124  
125 < class LJ_FF : public ForceFields{
125 > class LJFF : public ForceFields{
126  
127   public:
128 <  LJ_FF();
129 <  virtual ~LJ_FF();
128 >  LJFF();
129 >  virtual ~LJFF();
130    
131  
132    void readParams();
# Line 147 | Line 148 | class LJ_FF : public ForceFields{ (private)
148  
149   };
150  
151 + class EAM_FF : public ForceFields{
152 +
153 + public:
154 +  EAM_FF();
155 +  virtual ~EAM_FF();
156 +  
157 +
158 +  void readParams();
159 +  void cleanMe( void );
160 +
161 +  void initializeAtoms( int nAtoms, Atom** atomArray );
162 +  void initializeBonds( int nBonds, Bond** bondArray,
163 +                        bond_pair* the_bonds );
164 +  void initializeBends( int nBends, Bend** bendArray,
165 +                        bend_set* the_bends );
166 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
167 +                           torsion_set* the_torsions );
168 +
169 +  void initForceField( int ljMixRule );
170 +
171 +  void calcRcut( void );
172 + private:
173 +
174 +  void fastForward( char* stopText, char* searchOwner );
175 +  
176 +  double eamRcut;
177 + };
178 +
179 + class WATER : public ForceFields{
180 +
181 + public:
182 +  WATER();
183 +  virtual ~WATER();
184 +
185 +  void readParams();
186 +  void cleanMe( void );
187 +  void initializeAtoms( int nAtoms, Atom** atomArray );
188 +  void initializeBonds( int nBonds, Bond** bondArray,
189 +                        bond_pair* the_bonds );
190 +  void initializeBends( int nBends, Bend** bendArray,
191 +                        bend_set* the_bends );
192 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
193 +                           torsion_set* the_torsions );
194 +  void initForceField( int ljMixRule );
195 +
196 + private:
197 +  
198 +  void fastForward( char* stopText, char* searchOwner );
199 +  void sectionSearch( char* secHead, char* stopText, char* searchOwner );
200 +
201 + };
202 +
203   #endif
204  

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