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root/group/trunk/OOPSE/libmdtools/NVT.cpp
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Comparing trunk/OOPSE/libmdtools/NVT.cpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1221 by chrisfen, Wed Jun 2 14:56:18 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 220 | Line 220 | template<typename T> int NVT<T>::readyCheck() {
220  
221    if (!have_target_temp) {
222      sprintf( painCave.errMsg,
223 <             "NVT error: You can't use the NVT integrator without a targetTemp!\n"
223 >             "You can't use the NVT integrator without a targetTemp!\n"
224               );
225      painCave.isFatal = 1;
226 +    painCave.severity = OOPSE_ERROR;
227      simError();
228      return -1;
229    }
# Line 231 | Line 232 | template<typename T> int NVT<T>::readyCheck() {
232  
233    if (!have_tau_thermostat) {
234      sprintf( painCave.errMsg,
235 <             "NVT error: If you use the constant temperature\n"
236 <             "   integrator, you must set tauThermostat.\n");
235 >             "If you use the constant temperature\n"
236 >             "\tintegrator, you must set tauThermostat.\n");
237 >    painCave.severity = OOPSE_ERROR;
238      painCave.isFatal = 1;
239      simError();
240      return -1;
# Line 240 | Line 242 | template<typename T> int NVT<T>::readyCheck() {
242  
243    if (!have_chi_tolerance) {
244      sprintf( painCave.errMsg,
245 <             "NVT warning: setting chi tolerance to 1e-6\n");
245 >             "In NVT integrator: setting chi tolerance to 1e-6\n");
246      chiTolerance = 1e-6;
247      have_chi_tolerance = 1;
248 +    painCave.severity = OOPSE_INFO;
249      painCave.isFatal = 0;
250      simError();
251    }
# Line 259 | Line 262 | template<typename T> double NVT<T>::getConservedQuanti
262    double thermostat_kinetic;
263    double thermostat_potential;
264  
265 <  fkBT = (double)(info->getNDF()    ) * kB * targetTemp;
265 >  fkBT = (double)(info->ndf) * kB * targetTemp;
266  
267    Energy = tStats->getTotalE();
268  

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