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root/group/trunk/OOPSE/libmdtools/Symplectic.cpp
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Comparing trunk/OOPSE/libmdtools/Symplectic.cpp (file contents):
Revision 482 by chuckv, Tue Apr 8 22:38:43 2003 UTC vs.
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC

# Line 38 | Line 38 | Symplectic::Symplectic( SimInfo* the_entry_plug, Force
38    myES = the_es;
39    isFirst = 1;
40  
41 –  std::cerr<< "calling symplectic constructor\n";
42 –
41    molecules = entry_plug->molecules;
42    nMols = entry_plug->n_mol;
43  
# Line 172 | Line 170 | void Symplectic::integrate( void ){
170    double Tb[3];   // torque in the body frame
171    double angle;   // the angle through which to rotate the rotation matrix
172    double A[3][3]; // the rotation matrix
173 +  double press[9];
174  
175    int time;
176  
# Line 191 | Line 190 | void Symplectic::integrate( void ){
190    Thermo *tStats;
191    StatWriter*  e_out;
192    DumpWriter*  dump_out;
194 –
195 –  std::cerr << "about to call new thermo\n";
193  
194    tStats   = new Thermo( entry_plug );
195    e_out    = new StatWriter( entry_plug );
199 –
200 –  std::cerr << "calling dumpWriter \n";
196    dump_out = new DumpWriter( entry_plug );
202 –  std::cerr << "called dumpWriter \n";
197  
198    Atom** atoms = entry_plug->atoms;
199    DirectionalAtom* dAtom;
# Line 413 | Line 407 | void Symplectic::integrate( void ){
407        if (!strcasecmp( entry_plug->ensemble, "NVT"))
408          myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
409  
410 <      if (!strcasecmp( entry_plug->ensemble, "NPT") )
410 >      if (!strcasecmp( entry_plug->ensemble, "NPT") ) {
411 >        tStats->getPressureTensor(press);
412          myES->NoseHooverAndersonNPT( dt,
413                                       tStats->getKinetic(),
414 <                                     tStats->getPressure());
414 >                                     press);
415 >      }
416  
417        time = tl + 1;
418        
# Line 591 | Line 587 | void Symplectic::integrate( void ){
587        if (!strcasecmp( entry_plug->ensemble, "NVT"))
588          myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
589  
590 <      if (!strcasecmp( entry_plug->ensemble, "NPT") )
590 >      if (!strcasecmp( entry_plug->ensemble, "NPT") ) {
591 >        tStats->getPressureTensor(press);
592          myES->NoseHooverAndersonNPT( dt,
593                                       tStats->getKinetic(),
594 <                                     tStats->getPressure());
594 >                                     press);
595 >      }
596    
597        time = tl + 1;
598        

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