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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC vs.
Revision 605 by gezelter, Tue Jul 15 03:27:24 2003 UTC

# Line 2 | Line 2
2   #define _INTEGRATOR_H_
3  
4   #include "Atom.hpp"
5 + #include "Molecule.hpp"
6   #include "SRI.hpp"
7   #include "AbstractClasses.hpp"
8   #include "SimInfo.hpp"
# Line 35 | Line 36 | class Integrator : public BaseIntegrator { (protected)
36    
37    void checkConstraints( void );
38    void rotate( int axes1, int axes2, double angle, double j[3],
39 <               double A[9] );
39 >               double A[3][3] );
40  
41  
42    ForceFields* myFF;
# Line 63 | Line 64 | class Integrator : public BaseIntegrator { (protected)
64    double dt;
65    double dt2;
66  
66 –  double* pos;
67 –  double* vel;
68 –  double* frc;
69 –  double* trq;
70 –  double* Amat;
71 –
67    Thermo *tStats;
68    StatWriter*  statOut;
69    DumpWriter*  dumpOut;
# Line 179 | Line 174 | class NPTim : public Integrator{ (protected)
174  
175   protected:
176  
177 <  virtual void  moveA( void );
177 >  virtual void moveA( void );
178    virtual void moveB( void );
179  
180    virtual int readyCheck();
181  
182 +  Molecule* myMolecules;
183 +  Atom** myAtoms;
184 +
185    // chi and eta are the propagated degrees of freedom
186  
187    double chi;
# Line 270 | Line 268 | class NPTfm : public Integrator{ (protected)
268  
269    virtual int readyCheck();
270  
271 +  Molecule* myMolecules;
272 +  Atom** myAtoms;
273 +
274    // chi and eta are the propagated degrees of freedom
275  
276    double chi;

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