| 53 |
|
#include "math/Vector3.hpp" |
| 54 |
|
#include "primitives/Molecule.hpp" |
| 55 |
|
#include "UseTheForce/fCutoffPolicy.h" |
| 56 |
< |
#include "UseTheForce/fCoulombicCorrection.h" |
| 56 |
> |
#include "UseTheForce/Darkside/fElectrostaticSummationMethod.h" |
| 57 |
|
#include "UseTheForce/doForces_interface.h" |
| 58 |
|
#include "UseTheForce/notifyCutoffs_interface.h" |
| 59 |
|
#include "utils/MemoryUtils.hpp" |
| 868 |
|
errorOut = isError; |
| 869 |
|
|
| 870 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 871 |
< |
std::string myCorrection = simParams_->getElectrostaticSummationMethod(); |
| 871 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 872 |
|
if (myMethod == "NONE") { |
| 873 |
|
esm = NONE; |
| 874 |
|
} else { |
| 876 |
|
esm = UNDAMPED_WOLF; |
| 877 |
|
} else { |
| 878 |
|
if (myMethod == "DAMPED_WOLF") { |
| 879 |
< |
esm = WOLF; |
| 879 |
> |
esm = DAMPED_WOLF; |
| 880 |
|
if (!simParams_->haveDampingAlpha()) { |
| 881 |
|
//throw error |
| 882 |
|
sprintf( painCave.errMsg, |
