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root/group/trunk/OOPSE/libmdtools/ForceFields.hpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 UTC vs.
Revision 1187 by chrisfen, Sat May 22 18:16:18 2004 UTC

# Line 7 | Line 7
7  
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( doForceLoop_TD fsub ){
# Line 183 | Line 188 | class WATER : public ForceFields{ (public)
188  
189    void readParams();
190    void cleanMe( void );
186 –
191    void initializeAtoms( int nAtoms, Atom** atomArray );
192    void initializeBonds( int nBonds, Bond** bondArray,
193                          bond_pair* the_bonds );
# Line 191 | Line 195 | class WATER : public ForceFields{ (public)
195                          bend_set* the_bends );
196    void initializeTorsions( int nTorsions, Torsion** torsionArray,
197                             torsion_set* the_torsions );
194 –
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

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