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root/group/trunk/OOPSE/libmdtools/NPTi.cpp
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Comparing trunk/OOPSE/libmdtools/NPTi.cpp (file contents):
Revision 767 by tim, Tue Sep 16 20:02:11 2003 UTC vs.
Revision 768 by mmeineke, Wed Sep 17 14:22:15 2003 UTC

# Line 173 | Line 173 | template<typename T> void NPTi<T>::moveA() {
173          pos[j] = oldPos[i*3 + j] + dt*(vel[j] + eta*rj[j]);
174  
175        atoms[i]->setPos( pos );
176 –
176      }
177 <
177 >    
178 >    if (nConstrained){
179 >      constrainA();
180 >    }
181    }
182      
183  
# Line 287 | Line 289 | template<typename T> void NPTi<T>::moveB( void ){
289            dAtom->setJ( ji );
290        }
291      }
292 <
293 <    if (fabs(prevChi - chi) <= chiTolerance && fabs(preEta -eta) <= etaTolerance)
292 >    
293 >    if (nConstrained){
294 >      constrainB();
295 >    }    
296 >    
297 >    if (fabs(prevChi - chi) <=
298 >        chiTolerance && fabs(preEta -eta) <= etaTolerance)
299        break;
300    }
301  
# Line 407 | Line 414 | template<typename T> double NPTi<T>::getConservedQuant
414    cout.precision(8);
415  
416    
417 <  cout << info->getTime() << "\t"
418 <       << chi << "\t"
419 <       << eta << "\t"
420 <       << U << "\t"
421 <       << TS << "\t"
422 <       << PV << "\t"
423 <       << extra << "\t"
424 <       << U+TS+PV+extra << endl;
417 > //   cout << info->getTime() << "\t"
418 > //        << chi << "\t"
419 > //        << eta << "\t"
420 > //        << U << "\t"
421 > //        << TS << "\t"
422 > //        << PV << "\t"
423 > //        << extra << "\t"
424 > //        << U+TS+PV+extra << endl;
425  
426    conservedQuantity = U+TS+PV+extra;
427    return conservedQuantity;

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