53 |
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#include "math/Vector3.hpp" |
54 |
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#include "primitives/Molecule.hpp" |
55 |
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#include "UseTheForce/fCutoffPolicy.h" |
56 |
< |
#include "UseTheForce/fCoulombicCorrection.h" |
56 |
> |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
57 |
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#include "UseTheForce/doForces_interface.h" |
58 |
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#include "UseTheForce/notifyCutoffs_interface.h" |
59 |
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#include "utils/MemoryUtils.hpp" |
868 |
|
errorOut = isError; |
869 |
|
|
870 |
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if (simParams_->haveElectrostaticSummationMethod()) { |
871 |
< |
std::string myCorrection = simParams_->getElectrostaticSummationMethod(); |
871 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
872 |
|
if (myMethod == "NONE") { |
873 |
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esm = NONE; |
874 |
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} else { |
876 |
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esm = UNDAMPED_WOLF; |
877 |
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} else { |
878 |
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if (myMethod == "DAMPED_WOLF") { |
879 |
< |
esm = WOLF; |
879 |
> |
esm = DAMPED_WOLF; |
880 |
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if (!simParams_->haveDampingAlpha()) { |
881 |
|
//throw error |
882 |
|
sprintf( painCave.errMsg, |
899 |
|
} |
900 |
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} |
901 |
|
} |
902 |
< |
initFortranFF( &fInfo_.SIM_uses_RF, &esm, &alphaVal, &errorOut ); |
902 |
> |
initFortranFF( &esm, &alphaVal, &errorOut ); |
903 |
|
} |
904 |
|
|
905 |
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void SimInfo::addProperty(GenericData* genData) { |