--- trunk/src/applications/hydrodynamics/HydrodynamicsModel.cpp 2006/03/15 21:28:49 901 +++ trunk/src/applications/hydrodynamics/HydrodynamicsModel.cpp 2006/03/15 22:08:25 902 @@ -215,11 +215,6 @@ void HydrodynamicsModel::calcDiffusionTensor() { Ddrr = Dorr; Ddtr = Dotr + Dorr * Uod; - props_.diffCenter = rod; - props_.Ddtt = Ddtt; - props_.Ddtr = Ddtr; - props_.Ddrr = Ddrr; - SquareMatrix Dd; Dd.setSubMatrix(0, 0, Ddtt); Dd.setSubMatrix(0, 3, Ddtr.transpose()); @@ -235,6 +230,10 @@ void HydrodynamicsModel::calcDiffusionTensor() { //Xidtt in units of kcal*fs*mol^-1*Ang^-2 Xid *= OOPSEConstant::kb*temperature_/kt; + props_.diffCenter = rod; + props_.Ddtt = Ddtt; + props_.Ddtr = Ddtr; + props_.Ddrr = Ddrr; Xid.getSubMatrix(0, 0, props_.Xidtt); Xid.getSubMatrix(0, 3, props_.Xidrt); Xid.getSubMatrix(3, 0, props_.Xidtr);