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#include "brains/SimInfo.hpp" |
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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 , &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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|
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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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} |
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} |
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|
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< |
void SimInfo::setupCutoff() { |
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> |
void SimInfo::setupCutoff() { |
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getCutoff(rcut_, rsw_); |
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double rnblist = rcut_ + 1; // skin of neighbor list |
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|
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//Pass these cutoff radius etc. to fortran. This function should be called once and only once |
| 848 |
< |
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist); |
| 848 |
> |
|
| 849 |
> |
int cp = TRADITIONAL_CUTOFF_POLICY; |
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> |
if (simParams_->haveCutoffPolicy()) { |
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> |
std::string myPolicy = simParams_->getCutoffPolicy(); |
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> |
if (myPolicy == "MIX") { |
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> |
cp = MIX_CUTOFF_POLICY; |
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> |
} else { |
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> |
if (myPolicy == "MAX") { |
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cp = MAX_CUTOFF_POLICY; |
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> |
} else { |
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> |
if (myPolicy == "TRADITIONAL") { |
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> |
cp = TRADITIONAL_CUTOFF_POLICY; |
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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 cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.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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> |
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
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} |
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|
|
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void SimInfo::setupCoulombicCorrection( int isError ) { |
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|
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int errorOut; |
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int cc = NONE; |
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double alphaVal; |
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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(); |
| 883 |
+ |
if (myCorrection == "NONE") { |
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+ |
cc = NONE; |
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+ |
} else { |
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+ |
if (myCorrection == "UNDAMPED_WOLF") { |
| 887 |
+ |
cc = UNDAMPED_WOLF; |
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+ |
} else { |
| 889 |
+ |
if (myCorrection == "WOLF") { |
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+ |
cc = 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()); |
| 895 |
+ |
painCave.isFatal = 0; |
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simError(); |
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+ |
} |
| 898 |
+ |
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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+ |
} 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 |
+ |
simError(); |
| 908 |
+ |
} |
| 909 |
+ |
} |
| 910 |
+ |
} |
| 911 |
+ |
} |
| 912 |
+ |
} |
| 913 |
+ |
initFortranFF( &fInfo_.SIM_uses_RF, &cc, &alphaVal, &errorOut ); |
| 914 |
+ |
} |
| 915 |
+ |
|
| 916 |
|
void SimInfo::addProperty(GenericData* genData) { |
| 917 |
|
properties_.addProperty(genData); |
| 918 |
|
} |
