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root/OpenMD/trunk/src/applications/hydrodynamics/HydrodynamicsModel.cpp
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Comparing trunk/src/applications/hydrodynamics/HydrodynamicsModel.cpp (file contents):
Revision 902 by tim, Wed Mar 15 22:08:25 2006 UTC vs.
Revision 904 by tim, Thu Mar 16 22:50:48 2006 UTC

# Line 221 | Line 221 | void HydrodynamicsModel::calcDiffusionTensor() {
221      Dd.setSubMatrix(3, 0, Ddtr);
222      Dd.setSubMatrix(3, 3, Ddrr);    
223      SquareMatrix<double, 6> Xid;
224 –    invertMatrix(Dd, Xid);
225 –
224      Ddtt *= kt;
225      Ddtr *=kt;
226      Ddrr *= kt;
227 +    invertMatrix(Dd, Xid);
228  
230 –    //Xidtt in units of kcal*fs*mol^-1*Ang^-2
231 –    Xid *= OOPSEConstant::kb*temperature_/kt;
229  
230 +
231 +    //Xidtt in units of kcal*fs*mol^-1*Ang^-2
232 +    //Xid /= OOPSEConstant::energyConvert;
233 +    Xid *= OOPSEConstant::kb * temperature_;
234      props_.diffCenter = rod;
235      props_.Ddtt = Ddtt;
236      props_.Ddtr = Ddtr;

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