| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
/** |
| 201 |
|
// electrostaticSummationMethod keyword. |
| 202 |
|
|
| 203 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 204 |
< |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 204 |
> |
string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 205 |
|
toUpper(myMethod); |
| 206 |
|
|
| 207 |
|
if (myMethod == "SHIFTED_POTENTIAL") { |
| 256 |
|
stringToCutoffPolicy["MAX"] = MAX; |
| 257 |
|
stringToCutoffPolicy["TRADITIONAL"] = TRADITIONAL; |
| 258 |
|
|
| 259 |
< |
std::string cutPolicy; |
| 259 |
> |
string cutPolicy; |
| 260 |
|
if (forceFieldOptions_.haveCutoffPolicy()){ |
| 261 |
|
cutPolicy = forceFieldOptions_.getCutoffPolicy(); |
| 262 |
|
}else if (simParams_->haveCutoffPolicy()) { |
| 854 |
|
MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(), |
| 855 |
|
9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 856 |
|
#endif |
| 857 |
< |
curSnapshot->statData.setTau(tau); |
| 857 |
> |
curSnapshot->setTau(tau); |
| 858 |
|
} |
| 859 |
|
|
| 860 |
|
} //end namespace OpenMD |
