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root/OpenMD/trunk/src/integrators/NVT.cpp
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Comparing trunk/src/integrators/NVT.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 50 | Line 50 | namespace oopse {
50  
51      Globals* simParams = info_->getSimParams();
52  
53 <    if (!simParams->getUseInitXSstate()) {
53 >    if (!simParams->getUseIntialExtendedSystemState()) {
54        Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
55        currSnapshot->setChi(0.0);
56        currSnapshot->setIntegralOfChiDt(0.0);
# Line 92 | Line 92 | namespace oopse {
92      StuntDouble* integrableObject;
93      Vector3d Tb;
94      Vector3d ji;
95 <    double mass;
95 >    RealType mass;
96      Vector3d vel;
97      Vector3d pos;
98      Vector3d frc;
99  
100 <    double chi = currentSnapshot_->getChi();
101 <    double integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
100 >    RealType chi = currentSnapshot_->getChi();
101 >    RealType integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
102      
103      // We need the temperature at time = t for the chi update below:
104  
105 <    double instTemp = thermo.getTemperature();
105 >    RealType instTemp = thermo.getTemperature();
106  
107      for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
108        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
# Line 167 | Line 167 | namespace oopse {
167      Vector3d ji;    
168      Vector3d vel;
169      Vector3d frc;
170 <    double mass;
171 <    double instTemp;
170 >    RealType mass;
171 >    RealType instTemp;
172      int index;
173      // Set things up for the iteration:
174  
175 <    double chi = currentSnapshot_->getChi();
176 <    double oldChi = chi;
177 <    double  prevChi;
178 <    double integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
175 >    RealType chi = currentSnapshot_->getChi();
176 >    RealType oldChi = chi;
177 >    RealType  prevChi;
178 >    RealType integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
179  
180      index = 0;
181      for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
# Line 248 | Line 248 | namespace oopse {
248      currentSnapshot_->setIntegralOfChiDt(integralOfChidt);
249    }
250  
251 +  void NVT::resetIntegrator() {
252 +      currentSnapshot_->setChi(0.0);
253 +      currentSnapshot_->setIntegralOfChiDt(0.0);
254 +  }
255 +  
256 +  RealType NVT::calcConservedQuantity() {
257  
258 <  double NVT::calcConservedQuantity() {
259 <
260 <    double chi = currentSnapshot_->getChi();
261 <    double integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
262 <    double conservedQuantity;
263 <    double fkBT;
264 <    double Energy;
259 <    double thermostat_kinetic;
260 <    double thermostat_potential;
258 >    RealType chi = currentSnapshot_->getChi();
259 >    RealType integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
260 >    RealType conservedQuantity;
261 >    RealType fkBT;
262 >    RealType Energy;
263 >    RealType thermostat_kinetic;
264 >    RealType thermostat_potential;
265      
266      fkBT = info_->getNdf() *OOPSEConstant::kB *targetTemp_;
267  

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