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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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/** @deprecate */ |
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int isError = 0; |
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|
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setupCoulombicCorrection( isError ); |
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setupElectrostaticSummationMethod( isError ); |
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|
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if(isError){ |
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sprintf( painCave.errMsg, |
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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 = simParams_->getUseRF(); |
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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 = 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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temp = useUW; |
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MPI_Allreduce(&temp, &useUW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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|
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temp = useDW; |
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MPI_Allreduce(&temp, &useDW, 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_FLARB = useFLARB; |
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fInfo_.SIM_uses_RF = useRF; |
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|
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< |
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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|
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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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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::setupCoulombicCorrection( int isError ) { |
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> |
void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
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|
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int errorOut; |
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int cc = NONE; |
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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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|
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< |
if (simParams_->haveCoulombicCorrection()) { |
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std::string myCorrection = simParams_->getCoulombicCorrection(); |
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if (myCorrection == "NONE") { |
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cc = NONE; |
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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 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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< |
if (myCorrection == "UNDAMPED_WOLF") { |
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< |
cc = UNDAMPED_WOLF; |
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if (myMethod == "UNDAMPED_WOLF") { |
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esm = UNDAMPED_WOLF; |
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} else { |
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if (myCorrection == "WOLF") { |
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< |
cc = WOLF; |
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> |
if (myMethod == "DAMPED_WOLF") { |
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esm = DAMPED_WOLF; |
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if (!simParams_->haveDampingAlpha()) { |
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//throw error |
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sprintf( painCave.errMsg, |
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"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Wolf Coulombic Correction.", simParams_->getDampingAlpha()); |
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> |
"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 { |
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< |
if (myCorrection == "REACTION_FIELD") { |
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< |
cc = REACTION_FIELD; |
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> |
if (myMethod == "REACTION_FIELD") { |
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> |
esm = REACTION_FIELD; |
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} else { |
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// throw error |
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sprintf( painCave.errMsg, |
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< |
"SimInfo error: Unknown coulombicCorrection. (Input file specified %s .)\n\tcoulombicCorrection must be one of: \"none\", \"undamped_wolf\", \"wolf\", or \"reaction_field\".", myCorrection.c_str() ); |
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> |
"SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"undamped_wolf\", \"damped_wolf\", or \"reaction_field\".", myMethod.c_str() ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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} |
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} |
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< |
initFortranFF( &fInfo_.SIM_uses_RF, &cc, &alphaVal, &errorOut ); |
| 919 |
> |
// let's pass some summation method variables to fortran |
| 920 |
> |
setElectrostaticSummationMethod( &esm ); |
| 921 |
> |
setDampedWolfAlpha( &alphaVal ); |
| 922 |
> |
setReactionFieldDielectric( &dielectric ); |
| 923 |
> |
initFortranFF( &esm, &errorOut ); |
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} |
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|
| 926 |
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void SimInfo::addProperty(GenericData* genData) { |
