| 53 |
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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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|
| 469 |
< |
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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|
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//loop over all of the atom types |
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for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
| 584 |
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|
| 585 |
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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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– |
|
| 588 |
– |
temp = useRF; |
| 589 |
– |
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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|
| 591 |
– |
temp = useUW; |
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– |
MPI_Allreduce(&temp, &useUW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 593 |
– |
|
| 594 |
– |
temp = useDW; |
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– |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 596 |
– |
|
| 588 |
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#endif |
| 589 |
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|
| 590 |
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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; |
| 602 |
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|
| 603 |
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if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
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|
| 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_); |
| 863 |
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} |
| 864 |
|
|
| 865 |
< |
void SimInfo::setupCoulombicCorrection( int isError ) { |
| 865 |
> |
void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
| 866 |
|
|
| 867 |
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int errorOut; |
| 868 |
< |
int cc = NONE; |
| 868 |
> |
int esm = NONE; |
| 869 |
|
double alphaVal; |
| 870 |
+ |
double dielectric; |
| 871 |
|
|
| 872 |
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errorOut = isError; |
| 873 |
+ |
alphaVal = simParams_->getDampingAlpha(); |
| 874 |
+ |
dielectric = simParams_->getDielectric(); |
| 875 |
|
|
| 876 |
< |
if (simParams_->haveCoulombicCorrection()) { |
| 877 |
< |
std::string myCorrection = simParams_->getCoulombicCorrection(); |
| 878 |
< |
if (myCorrection == "NONE") { |
| 879 |
< |
cc = NONE; |
| 876 |
> |
if (simParams_->haveElectrostaticSummationMethod()) { |
| 877 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 878 |
> |
if (myMethod == "NONE") { |
| 879 |
> |
esm = NONE; |
| 880 |
|
} else { |
| 881 |
< |
if (myCorrection == "UNDAMPED_WOLF") { |
| 882 |
< |
cc = UNDAMPED_WOLF; |
| 881 |
> |
if (myMethod == "UNDAMPED_WOLF") { |
| 882 |
> |
esm = UNDAMPED_WOLF; |
| 883 |
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} else { |
| 884 |
< |
if (myCorrection == "WOLF") { |
| 885 |
< |
cc = WOLF; |
| 884 |
> |
if (myMethod == "DAMPED_WOLF") { |
| 885 |
> |
esm = DAMPED_WOLF; |
| 886 |
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if (!simParams_->haveDampingAlpha()) { |
| 887 |
|
//throw error |
| 888 |
|
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 Wolf Coulombic Correction.", 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 |
|
painCave.isFatal = 0; |
| 891 |
|
simError(); |
| 892 |
|
} |
| 898 |
– |
alphaVal = simParams_->getDampingAlpha(); |
| 893 |
|
} else { |
| 894 |
< |
if (myCorrection == "REACTION_FIELD") { |
| 895 |
< |
cc = REACTION_FIELD; |
| 894 |
> |
if (myMethod == "REACTION_FIELD") { |
| 895 |
> |
esm = REACTION_FIELD; |
| 896 |
|
} else { |
| 897 |
|
// throw error |
| 898 |
|
sprintf( painCave.errMsg, |
| 899 |
< |
"SimInfo error: Unknown coulombicCorrection. (Input file specified %s .)\n\tcoulombicCorrection must be one of: \"none\", \"undamped_wolf\", \"wolf\", or \"reaction_field\".", myCorrection.c_str() ); |
| 899 |
> |
"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() ); |
| 900 |
|
painCave.isFatal = 1; |
| 901 |
|
simError(); |
| 902 |
|
} |
| 904 |
|
} |
| 905 |
|
} |
| 906 |
|
} |
| 907 |
< |
initFortranFF( &fInfo_.SIM_uses_RF, &cc, &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 |
|
} |
| 913 |
|
|
| 914 |
|
void SimInfo::addProperty(GenericData* genData) { |
