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root/group/trunk/OOPSE/libmdtools/NPTf.cpp
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Comparing trunk/OOPSE/libmdtools/NPTf.cpp (file contents):
Revision 780 by mmeineke, Mon Sep 22 21:23:25 2003 UTC vs.
Revision 782 by mmeineke, Tue Sep 23 20:34:31 2003 UTC

# Line 234 | Line 234 | template<typename T> double NPTf<T>::getConservedQuant
234   template<typename T> double NPTf<T>::getConservedQuantity(void){
235    
236    double conservedQuantity;
237 <  double Energy;
237 >  double totalEnergy;
238    double thermostat_kinetic;
239    double thermostat_potential;
240    double barostat_kinetic;
# Line 242 | Line 242 | template<typename T> double NPTf<T>::getConservedQuant
242    double trEta;
243    double a[3][3], b[3][3];
244  
245 <  Energy = tStats->getTotalE();
245 >  totalEnergy = tStats->getTotalE();
246  
247    thermostat_kinetic = fkBT* tt2 * chi * chi /
248      (2.0 * eConvert);
# Line 259 | Line 259 | template<typename T> double NPTf<T>::getConservedQuant
259    barostat_potential = (targetPressure * tStats->getVolume() / p_convert) /
260      eConvert;
261  
262 <  conservedQuantity = Energy + thermostat_kinetic + thermostat_potential +
262 >  conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential +
263      barostat_kinetic + barostat_potential;
264    
265   //   cout.width(8);

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