215 |
|
Ddrr = Dorr; |
216 |
|
Ddtr = Dotr + Dorr * Uod; |
217 |
|
|
218 |
– |
props_.diffCenter = rod; |
219 |
– |
props_.Ddtt = Ddtt; |
220 |
– |
props_.Ddtr = Ddtr; |
221 |
– |
props_.Ddrr = Ddrr; |
222 |
– |
|
218 |
|
SquareMatrix<double, 6> Dd; |
219 |
|
Dd.setSubMatrix(0, 0, Ddtt); |
220 |
|
Dd.setSubMatrix(0, 3, Ddtr.transpose()); |
230 |
|
//Xidtt in units of kcal*fs*mol^-1*Ang^-2 |
231 |
|
Xid *= OOPSEConstant::kb*temperature_/kt; |
232 |
|
|
233 |
+ |
props_.diffCenter = rod; |
234 |
+ |
props_.Ddtt = Ddtt; |
235 |
+ |
props_.Ddtr = Ddtr; |
236 |
+ |
props_.Ddrr = Ddrr; |
237 |
|
Xid.getSubMatrix(0, 0, props_.Xidtt); |
238 |
|
Xid.getSubMatrix(0, 3, props_.Xidrt); |
239 |
|
Xid.getSubMatrix(3, 0, props_.Xidtr); |