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#include "brains/ForceManager.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "UseTheForce/doForces_interface.h" |
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#define __OPENMD_C |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "utils/simError.h" |
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#include "primitives/Bond.hpp" |
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#include "primitives/Bend.hpp" |
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#include "primitives/Torsion.hpp" |
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#include "primitives/Inversion.hpp" |
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#include "nonbonded/NonBondedInteraction.hpp" |
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#include "parallel/ForceMatrixDecomposition.hpp" |
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//#include "parallel/ForceSerialDecomposition.hpp" |
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using namespace std; |
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namespace OpenMD { |
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void ForceManager::calcForces() { |
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if (!info_->isFortranInitialized()) { |
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if (!info_->isTopologyDone()) { |
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info_->update(); |
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interactionMan_->setSimInfo(info_); |
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interactionMan_->initialize(); |
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swfun_ = interactionMan_->getSwitchingFunction(); |
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fDecomp_->distributeInitialData(); |
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info_->setupFortran(); |
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info_->prepareTopology(); |
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} |
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preCalculation(); |
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} |
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//initialize data before passing to fortran |
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RealType longRangePotential[LR_POT_TYPES]; |
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RealType longRangePotential[N_INTERACTION_FAMILIES]; |
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RealType lrPot = 0.0; |
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int isError = 0; |
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for (int i=0; i<LR_POT_TYPES;i++){ |
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// dangerous to iterate over enums, but we'll live on the edge: |
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for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){ |
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longRangePotential[i]=0.0; //Initialize array |
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} |
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rCutSq = groupCutoffMap[gtypes].first; |
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if (rgrpsq < rCutSq) { |
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idat.rcut = groupCutoffMap[gtypes].second; |
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*(idat.rcut) = groupCutoffMap[gtypes].second; |
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if (iLoop == PAIR_LOOP) { |
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vij *= 0.0; |
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fij = V3Zero; |
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} |
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in_switching_region = swfun_->getSwitch(rgrpsq, idat.sw, dswdr, rgrp); |
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in_switching_region = swfun_->getSwitch(rgrpsq, *(idat.sw), dswdr, |
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rgrp); |
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atomListRow = fDecomp_->getAtomsInGroupRow(cg1); |
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atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2); |
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idat = fDecomp_->fillInteractionData(atom1, atom2); |
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if (atomListRow.size() == 1 && atomListColumn.size() == 1) { |
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idat.d = d_grp; |
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idat.r2 = rgrpsq; |
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*(idat.d) = d_grp; |
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*(idat.r2) = rgrpsq; |
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} else { |
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idat.d = fDecomp_->getInteratomicVector(atom1, atom2); |
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curSnapshot->wrapVector(idat.d); |
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idat.r2 = idat.d.lengthSquare(); |
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*(idat.d) = fDecomp_->getInteratomicVector(atom1, atom2); |
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curSnapshot->wrapVector( *(idat.d) ); |
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*(idat.r2) = idat.d->lengthSquare(); |
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} |
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idat.rij = sqrt(idat.r2); |
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*(idat.rij) = sqrt( *(idat.r2) ); |
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if (iLoop == PREPAIR_LOOP) { |
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interactionMan_->doPrePair(idat); |
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} else { |
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interactionMan_->doPair(idat); |
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vij += idat.vpair; |
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fij += idat.f1; |
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tau -= outProduct(idat.d, idat.f1); |
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vij += *(idat.vpair); |
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fij += *(idat.f1); |
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tau -= outProduct( *(idat.d), *(idat.f1)); |
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} |
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} |
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} |
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fij += fg; |
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if (atomListRow.size() == 1 && atomListColumn.size() == 1) { |
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tau -= outProduct(idat.d, fg); |
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tau -= outProduct( *(idat.d), fg); |
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} |
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for (vector<int>::iterator ia = atomListRow.begin(); |
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ia != atomListRow.end(); ++ia) { |
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atom1 = (*ia); |
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mf = fDecomp_->getMfactRow(atom1); |
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mf = fDecomp_->getMassFactorRow(atom1); |
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// fg is the force on atom ia due to cutoff group's |
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// presence in switching region |
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fg = swderiv * d_grp * mf; |
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for (vector<int>::iterator jb = atomListColumn.begin(); |
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jb != atomListColumn.end(); ++jb) { |
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atom2 = (*jb); |
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mf = fDecomp_->getMfactColumn(atom2); |
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mf = fDecomp_->getMassFactorColumn(atom2); |
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// fg is the force on atom jb due to cutoff group's |
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// presence in switching region |
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fg = -swderiv * d_grp * mf; |
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} |
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} |
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< |
for (int i=0; i<LR_POT_TYPES;i++){ |
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// dangerous to iterate over enums, but we'll live on the edge: |
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for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){ |
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lrPot += longRangePotential[i]; //Quick hack |
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} |
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//store the tau and long range potential |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot; |
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curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT]; |
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< |
curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT]; |
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curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VANDERWAALS_FAMILY]; |
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curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_FAMILY]; |
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} |
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