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 |
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#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, |