35 |
|
* |
36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
1205 |
|
idat.A1 = &(snap_->atomData.aMat[atom1]); |
1206 |
|
idat.A2 = &(snap_->atomData.aMat[atom2]); |
1207 |
|
} |
1208 |
– |
|
1209 |
– |
RealType ct = dot(idat.A1->getColumn(2), idat.A2->getColumn(2)); |
1208 |
|
|
1209 |
|
if (storageLayout_ & DataStorage::dslTorque) { |
1210 |
|
idat.t1 = &(snap_->atomData.torque[atom1]); |