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root/group/trunk/OOPSE-4/src/integrators/NVT.cpp
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Comparing trunk/OOPSE-4/src/integrators/NVT.cpp (file contents):
Revision 2364 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
Revision 2759 by tim, Wed May 17 21:51:42 2006 UTC

# 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 253 | Line 253 | namespace oopse {
253        currentSnapshot_->setIntegralOfChiDt(0.0);
254    }
255    
256 <  double NVT::calcConservedQuantity() {
256 >  RealType NVT::calcConservedQuantity() {
257  
258 <    double chi = currentSnapshot_->getChi();
259 <    double integralOfChidt = currentSnapshot_->getIntegralOfChiDt();
260 <    double conservedQuantity;
261 <    double fkBT;
262 <    double Energy;
263 <    double thermostat_kinetic;
264 <    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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