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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/doForces_interface.h" |
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#include "UseTheForce/notifyCutoffs_interface.h" |
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#include "utils/MemoryUtils.hpp" |
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//setup fortran force field |
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/** @deprecate */ |
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int isError = 0; |
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< |
initFortranFF( &fInfo_.SIM_uses_RF, &fInfo_.SIM_uses_UW, |
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< |
&fInfo_.SIM_uses_DW, &isError ); |
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> |
|
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> |
setupCoulombicCorrection( isError ); |
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> |
|
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if(isError){ |
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sprintf( painCave.errMsg, |
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"ForceField error: There was an error initializing the forceField in fortran.\n" ); |
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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 useUW = simParams_->getUseUndampedWolf(); |
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– |
int useDW = simParams_->getUseDampedWolf(); |
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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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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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– |
fInfo_.SIM_uses_UW = useUW; |
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– |
fInfo_.SIM_uses_DW = useDW; |
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|
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if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
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|
| 869 |
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} |
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notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
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} |
| 872 |
+ |
|
| 873 |
+ |
void SimInfo::setupCoulombicCorrection( int isError ) { |
| 874 |
+ |
|
| 875 |
+ |
int errorOut; |
| 876 |
+ |
int cc = NONE; |
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+ |
double alphaVal; |
| 878 |
|
|
| 879 |
+ |
errorOut = isError; |
| 880 |
+ |
|
| 881 |
+ |
if (simParams_->haveCoulombicCorrection()) { |
| 882 |
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std::string myCorrection = simParams_->getCoulombicCorrection(); |
| 883 |
+ |
if (myCorrection == "NONE") { |
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cc = NONE; |
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+ |
} else { |
| 886 |
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if (myCorrection == "UNDAMPED_WOLF") { |
| 887 |
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cc = UNDAMPED_WOLF; |
| 888 |
+ |
} else { |
| 889 |
+ |
if (myCorrection == "WOLF") { |
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+ |
cc = WOLF; |
| 891 |
+ |
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()); |
| 895 |
+ |
painCave.isFatal = 0; |
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simError(); |
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+ |
} |
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alphaVal = simParams_->getDampingAlpha(); |
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} else { |
| 900 |
+ |
if (myCorrection == "REACTION_FIELD") { |
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cc = 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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painCave.isFatal = 1; |
| 907 |
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simError(); |
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+ |
} |
| 909 |
+ |
} |
| 910 |
+ |
} |
| 911 |
+ |
} |
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+ |
} |
| 913 |
+ |
initFortranFF( &fInfo_.SIM_uses_RF, &cc, &alphaVal, &errorOut ); |
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+ |
} |
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+ |
|
| 916 |
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void SimInfo::addProperty(GenericData* genData) { |
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properties_.addProperty(genData); |
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} |
