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root/group/trunk/OOPSE/libmdtools/Verlet.cpp
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Comparing trunk/OOPSE/libmdtools/Verlet.cpp (file contents):
Revision 479 by chuckv, Tue Apr 8 15:20:44 2003 UTC vs.
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC

# Line 185 | Line 185 | void Verlet::integrate( void ){
185    
186    int time;
187  
188 +  double press[9];
189 +
190    double dt = entry_plug->dt;
191    double runTime = entry_plug->run_time;
192    double sampleTime = entry_plug->sampleTime;
# Line 304 | Line 306 | void Verlet::integrate( void ){
306        if (!strcasecmp( entry_plug->ensemble, "NVT"))
307          myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
308        
309 <      if (!strcasecmp( entry_plug->ensemble, "NPT") )
309 >      if (!strcasecmp( entry_plug->ensemble, "NPT") ) {        
310 >        tStats->getPressureTensor(press);
311          myES->NoseHooverAndersonNPT( dt,
312                                       tStats->getKinetic(),
313 <                                     tStats->getPressure());
313 >                                     press);
314 >      }
315  
316        time = i + 1;
317        
# Line 347 | Line 351 | void Verlet::integrate( void ){
351        if (!strcasecmp( entry_plug->ensemble, "NVT"))
352          myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
353  
354 <      if (!strcasecmp( entry_plug->ensemble, "NPT") )
354 >      if (!strcasecmp( entry_plug->ensemble, "NPT") ) {
355 >        tStats->getPressureTensor(press);
356          myES->NoseHooverAndersonNPT( dt,
357                                       tStats->getKinetic(),
358 <                                     tStats->getPressure());
358 >                                     press);
359 >      }
360  
361        time = i + 1;
362        

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