[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/NVT.cpp

Comparing trunk/OOPSE/libmdtools/NVT.cpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1127 by tim, Tue Apr 20 16:56:40 2004 UTC

#	Line 50 \| Line 50 \| *template<typename T> NVT<T>::NVT ( SimInfo theInfo, F**
50		}
51		}
52
53	–
54	–	std::cerr << "building oldVel with \t" << integrableObjects.size() << "\n";
53		oldVel = new double[3*integrableObjects.size()];
54		oldJi = new double[3*integrableObjects.size()];
55		}
#	Line 120 \| Line 118 \| template<typename T> void NVT<T>::moveA() {
118		// Finally, evolve chi a half step (just like a velocity) using
119		// temperature at time t, not time t+dt/2
120
121	+	std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n";
122	+
123		chi += dt2 * ( instTemp / targetTemp - 1.0) / (tauThermostat*tauThermostat);
124		integralOfChidt += chi*dt2;
125
#	Line 261 \| Line 261 \| template<typename T> double NVT<T>::getConservedQuanti
261
262		fkBT = (double)(info->getNDF() ) * kB * targetTemp;
263
264	+	std::cerr << "ndf = " << info->getNDF() << " fkbt = " << fkBT << "\n";
265	+
266		Energy = tStats->getTotalE();
267
268		thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi /

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