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 |