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#include "math/Vector3.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "UseTheForce/fCutoffPolicy.h" |
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< |
#include "UseTheForce/fCoulombicCorrection.h" |
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> |
#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" |
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int useElectrostatics = 0; |
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//usePBC and useRF are from simParams |
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int usePBC = simParams_->getPBC(); |
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int useRF; |
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|
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// set the useRF logical |
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std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
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if (myMethod == "REACTION_FIELD") |
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useRF = 1; |
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else |
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useRF = 0; |
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|
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//loop over all of the atom types |
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for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
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temp = useFLARB; |
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MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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|
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temp = useRF; |
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MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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|
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#endif |
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|
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fInfo_.SIM_uses_PBC = usePBC; |
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fInfo_.SIM_uses_EAM = useEAM; |
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fInfo_.SIM_uses_Shapes = useShape; |
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fInfo_.SIM_uses_FLARB = useFLARB; |
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fInfo_.SIM_uses_RF = useRF; |
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|
| 615 |
< |
if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
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> |
if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") { |
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|
| 617 |
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if (simParams_->haveDielectric()) { |
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fInfo_.dielect = simParams_->getDielectric(); |
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} |
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} |
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} |
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|
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|
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if (simParams_->haveSkinThickness()) { |
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double skinThickness = simParams_->getSkinThickness(); |
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} |
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|
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notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
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// also send cutoff notification to electrostatics |
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setElectrostaticCutoffRadius(&rcut_); |
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} |
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|
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void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
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int errorOut; |
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int esm = NONE; |
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double alphaVal; |
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double dielectric; |
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|
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errorOut = isError; |
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alphaVal = simParams_->getDampingAlpha(); |
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dielectric = simParams_->getDielectric(); |
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|
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|
if (simParams_->haveElectrostaticSummationMethod()) { |
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< |
std::string myCorrection = simParams_->getElectrostaticSummationMethod(); |
| 895 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
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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") { |
| 903 |
< |
esm = WOLF; |
| 903 |
> |
esm = DAMPED_WOLF; |
| 904 |
|
if (!simParams_->haveDampingAlpha()) { |
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//throw error |
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|
sprintf( painCave.errMsg, |
| 907 |
< |
"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()); |
| 907 |
> |
"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); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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alphaVal = simParams_->getDampingAlpha(); |
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} else { |
| 912 |
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if (myMethod == "REACTION_FIELD") { |
| 913 |
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esm = REACTION_FIELD; |
| 922 |
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} |
| 923 |
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} |
| 924 |
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} |
| 925 |
< |
initFortranFF( &fInfo_.SIM_uses_RF, &esm, &alphaVal, &errorOut ); |
| 925 |
> |
// let's pass some summation method variables to fortran |
| 926 |
> |
setElectrostaticSummationMethod( &esm ); |
| 927 |
> |
setDampedWolfAlpha( &alphaVal ); |
| 928 |
> |
setReactionFieldDielectric( &dielectric ); |
| 929 |
> |
initFortranFF( &esm, &errorOut ); |
| 930 |
|
} |
| 931 |
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|
| 932 |
|
void SimInfo::addProperty(GenericData* genData) { |
