ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/src/applications/hydrodynamics/HydrodynamicsModel.cpp
(Generate patch)

Comparing trunk/OOPSE-4/src/applications/hydrodynamics/HydrodynamicsModel.cpp (file contents):
Revision 2626 by tim, Wed Mar 15 20:58:47 2006 UTC vs.
Revision 2627 by tim, Wed Mar 15 21:28:49 2006 UTC

# Line 175 | Line 175 | void HydrodynamicsModel::calcDiffusionTensor() {
175      tmp = Xitt - Xitr.transpose() * XirrInv * Xitr;
176      tmpInv = tmp.inverse();
177  
178 <    Dott = kt*tmpInv;
179 <    Dotr = -kt*XirrInv * Xitr * tmpInv;
178 >    Dott = tmpInv;
179 >    Dotr = -XirrInv * Xitr * tmpInv;
180      
181      tmp = Xirr - Xitr * XittInv * Xitr.transpose();    
182      tmpInv = tmp.inverse();
183      
184 <    Dorr = kt * tmpInv;
184 >    Dorr = tmpInv;
185  
186      //calculate center of diffusion
187      tmp(0, 0) = Dorr(1, 1) + Dorr(2, 2);
# Line 227 | Line 227 | void HydrodynamicsModel::calcDiffusionTensor() {
227      Dd.setSubMatrix(3, 3, Ddrr);    
228      SquareMatrix<double, 6> Xid;
229      invertMatrix(Dd, Xid);
230 +
231 +    Ddtt *= kt;
232 +    Ddtr *=kt;
233 +    Ddrr *= kt;
234  
235      //Xidtt in units of kcal*fs*mol^-1*Ang^-2
236 <    Xid *= OOPSEConstant::kb*temperature_;
236 >    Xid *= OOPSEConstant::kb*temperature_/kt;
237  
238      Xid.getSubMatrix(0, 0, props_.Xidtt);
239      Xid.getSubMatrix(0, 3, props_.Xidrt);
# Line 237 | Line 241 | void HydrodynamicsModel::calcDiffusionTensor() {
241      Xid.getSubMatrix(3, 3, props_.Xidrr);
242  
243  
244 +    std::cout << "viscosity = " << viscosity_ << std::endl;
245 +    std::cout << "temperature = " << temperature_ << std::endl;
246      std::cout << "center of diffusion :" << std::endl;
247      std::cout << rod << std::endl;
248      std::cout << "diffusion tensor at center of diffusion " << std::endl;

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines