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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/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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//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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setupElectrostaticSummationMethod( 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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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 useUW = simParams_->getUseUndampedWolf(); |
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int useDW = simParams_->getUseDampedWolf(); |
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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_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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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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|
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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 |
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notifyFortranCutoffs(&rcut_, &rsw_, &rnblist); |
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|
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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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|
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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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|
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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 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 (myMethod == "UNDAMPED_WOLF") { |
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esm = UNDAMPED_WOLF; |
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} else { |
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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 Damped Wolf Method.", alphaVal); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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} else { |
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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 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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} |
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// let's pass some summation method variables to fortran |
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setElectrostaticSummationMethod( &esm ); |
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setDampedWolfAlpha( &alphaVal ); |
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setReactionFieldDielectric( &dielectric ); |
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initFortranFF( &esm, &errorOut ); |
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} |
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|
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void SimInfo::addProperty(GenericData* genData) { |
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properties_.addProperty(genData); |
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} |
