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#include "math/Vector3.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "UseTheForce/fCutoffPolicy.h" |
56 |
< |
#include "UseTheForce/fCoulombicCorrection.h" |
56 |
> |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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#include "UseTheForce/doForces_interface.h" |
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+ |
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
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#include "UseTheForce/notifyCutoffs_interface.h" |
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#include "utils/MemoryUtils.hpp" |
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#include "utils/simError.h" |
858 |
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} |
859 |
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} |
860 |
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notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
861 |
+ |
// also send cutoff notification to electrostatics |
862 |
+ |
setElectrostaticCutoffRadius(&rcut_); |
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} |
864 |
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|
865 |
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void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
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int errorOut; |
868 |
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int esm = NONE; |
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double alphaVal; |
870 |
+ |
double dielectric; |
871 |
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|
872 |
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errorOut = isError; |
873 |
+ |
alphaVal = simParams_->getDampingAlpha(); |
874 |
+ |
dielectric = simParams_->getDielectric(); |
875 |
|
|
876 |
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if (simParams_->haveElectrostaticSummationMethod()) { |
877 |
< |
std::string myCorrection = simParams_->getElectrostaticSummationMethod(); |
877 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
878 |
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if (myMethod == "NONE") { |
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esm = NONE; |
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} else { |
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esm = UNDAMPED_WOLF; |
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} else { |
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if (myMethod == "DAMPED_WOLF") { |
885 |
< |
esm = WOLF; |
885 |
> |
esm = DAMPED_WOLF; |
886 |
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if (!simParams_->haveDampingAlpha()) { |
887 |
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//throw error |
888 |
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sprintf( painCave.errMsg, |
889 |
< |
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", simParams_->getDampingAlpha()); |
889 |
> |
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal); |
890 |
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painCave.isFatal = 0; |
891 |
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simError(); |
892 |
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} |
887 |
– |
alphaVal = simParams_->getDampingAlpha(); |
893 |
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} else { |
894 |
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if (myMethod == "REACTION_FIELD") { |
895 |
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esm = REACTION_FIELD; |
904 |
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} |
905 |
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} |
906 |
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} |
907 |
< |
initFortranFF( &fInfo_.SIM_uses_RF, &esm, &alphaVal, &errorOut ); |
907 |
> |
// let's pass some summation method variables to fortran |
908 |
> |
setElectrostaticSummationMethod( &esm ); |
909 |
> |
setDampedWolfAlpha( &alphaVal ); |
910 |
> |
setReactionFieldDielectric( &dielectric ); |
911 |
> |
initFortranFF( &esm, &errorOut ); |
912 |
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} |
913 |
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|
914 |
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void SimInfo::addProperty(GenericData* genData) { |