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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 "parallel/ForceDecomposition.hpp" |
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//#include "parallel/SerialDecomposition.hpp" |
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#include "nonbonded/NonBondedInteraction.hpp" |
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#include "parallel/ForceMatrixDecomposition.hpp" |
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using namespace std; |
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namespace OpenMD { |
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ForceManager::ForceManager(SimInfo * info) : info_(info) { |
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#ifdef IS_MPI |
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decomp_ = new ForceDecomposition(info_); |
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fDecomp_ = new ForceMatrixDecomposition(info_); |
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#else |
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// decomp_ = new SerialDecomposition(info); |
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// fDecomp_ = new ForceSerialDecomposition(info); |
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#endif |
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} |
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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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decomp_->distributeInitialData(); |
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info_->setupFortran(); |
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fDecomp_->distributeInitialData(); |
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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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// new stuff starts here: |
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decomp_->distributeData(); |
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fDecomp_->distributeData(); |
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int cg1, cg2, atom1, atom2; |
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Vector3d d_grp, dag; |
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RealType rgrpsq, rgrp; |
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Vector<RealType, 4> vij; |
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RealType vij; |
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Vector3d fij, fg; |
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pair<int, int> gtypes; |
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RealType rCutSq; |
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bool in_switching_region; |
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RealType sw, dswdr, swderiv; |
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vector<int> atomListI, atomListJ, atomList; |
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vector<int> atomListColumn, atomListRow, atomListLocal; |
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InteractionData idat; |
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SelfData sdat; |
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RealType mf; |
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for (int iLoop = loopStart; iLoop < loopEnd; iLoop++) { |
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if (iLoop == loopStart) { |
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bool update_nlist = decomp_->checkNeighborList(); |
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bool update_nlist = fDecomp_->checkNeighborList(); |
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if (update_nlist) |
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neighborList = decomp_->buildNeighborList(); |
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neighborList = fDecomp_->buildNeighborList(); |
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} |
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for (vector<pair<int, int> >::iterator it = neighborList.begin(); |
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cg1 = (*it).first; |
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cg2 = (*it).second; |
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gtypes = decomp_->getGroupTypes(cg1, cg2); |
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d_grp = decomp_->getIntergroupVector(cg1, cg2); |
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gtypes = fDecomp_->getGroupTypes(cg1, cg2); |
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d_grp = fDecomp_->getIntergroupVector(cg1, cg2); |
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curSnapshot->wrapVector(d_grp); |
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rgrpsq = d_grp.lengthSquare(); |
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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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atomListI = decomp_->getAtomsInGroupI(cg1); |
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atomListJ = decomp_->getAtomsInGroupJ(cg2); |
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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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for (vector<int>::iterator ia = atomListI.begin(); |
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ia != atomListI.end(); ++ia) { |
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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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for (vector<int>::iterator jb = atomListJ.begin(); |
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jb != atomListJ.end(); ++jb) { |
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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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if (!decomp_->skipAtomPair(atom1, atom2)) { |
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if (!fDecomp_->skipAtomPair(atom1, atom2)) { |
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idat = decomp_->fillInteractionData(atom1, atom2); |
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idat = fDecomp_->fillInteractionData(atom1, atom2); |
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if (atomListI.size() == 1 && atomListJ.size() == 1) { |
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idat.d = d_grp; |
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idat.r2 = rgrpsq; |
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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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} else { |
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idat.d = decomp_->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 (atomListI.size() == 1 && atomListJ.size() == 1) { |
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tau -= outProduct(idat.d, 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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} |
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for (vector<int>::iterator ia = atomListI.begin(); |
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ia != atomListI.end(); ++ia) { |
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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 = decomp_->getMfactI(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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decomp_->addForceToAtomI(atom1, fg); |
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fDecomp_->addForceToAtomRow(atom1, fg); |
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if (atomListI.size() > 1) { |
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if (atomListRow.size() > 1) { |
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if (info_->usesAtomicVirial()) { |
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// find the distance between the atom |
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// and the center of the cutoff group: |
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dag = decomp_->getAtomToGroupVectorI(atom1, cg1); |
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dag = fDecomp_->getAtomToGroupVectorRow(atom1, cg1); |
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tau -= outProduct(dag, fg); |
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} |
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} |
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} |
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for (vector<int>::iterator jb = atomListJ.begin(); |
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jb != atomListJ.end(); ++jb) { |
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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 = decomp_->getMfactJ(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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decomp_->addForceToAtomJ(atom2, fg); |
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> |
fDecomp_->addForceToAtomColumn(atom2, fg); |
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< |
if (atomListJ.size() > 1) { |
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> |
if (atomListColumn.size() > 1) { |
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if (info_->usesAtomicVirial()) { |
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// find the distance between the atom |
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// and the center of the cutoff group: |
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dag = decomp_->getAtomToGroupVectorJ(atom2, cg2); |
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> |
dag = fDecomp_->getAtomToGroupVectorColumn(atom2, cg2); |
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tau -= outProduct(dag, fg); |
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} |
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} |
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if (iLoop == PREPAIR_LOOP) { |
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if (info_->requiresPrepair()) { |
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< |
decomp_->collectIntermediateData(); |
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< |
atomList = decomp_->getAtomList(); |
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< |
for (vector<int>::iterator ia = atomList.begin(); |
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< |
ia != atomList.end(); ++ia) { |
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> |
fDecomp_->collectIntermediateData(); |
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> |
atomListLocal = fDecomp_->getAtomList(); |
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> |
for (vector<int>::iterator ia = atomListLocal.begin(); |
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> |
ia != atomListLocal.end(); ++ia) { |
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atom1 = (*ia); |
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< |
sdat = decomp_->fillSelfData(atom1); |
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> |
sdat = fDecomp_->fillSelfData(atom1); |
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interactionMan_->doPreForce(sdat); |
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} |
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< |
decomp_->distributeIntermediateData(); |
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> |
fDecomp_->distributeIntermediateData(); |
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} |
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} |
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} |
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< |
decomp_->collectData(); |
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> |
fDecomp_->collectData(); |
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if (info_->requiresSkipCorrection() || info_->requiresSelfCorrection()) { |
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< |
atomList = decomp_->getAtomList(); |
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< |
for (vector<int>::iterator ia = atomList.begin(); |
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< |
ia != atomList.end(); ++ia) { |
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> |
atomListLocal = fDecomp_->getAtomList(); |
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> |
for (vector<int>::iterator ia = atomListLocal.begin(); |
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> |
ia != atomListLocal.end(); ++ia) { |
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atom1 = (*ia); |
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if (info_->requiresSkipCorrection()) { |
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< |
vector<int> skipList = decomp_->getSkipsForAtom(atom1); |
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> |
vector<int> skipList = fDecomp_->getSkipsForAtom(atom1); |
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for (vector<int>::iterator jb = skipList.begin(); |
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jb != skipList.end(); ++jb) { |
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atom2 = (*jb); |
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< |
idat = decomp_->fillSkipData(atom1, atom2); |
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> |
idat = fDecomp_->fillSkipData(atom1, atom2); |
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interactionMan_->doSkipCorrection(idat); |
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} |
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} |
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if (info_->requiresSelfCorrection()) { |
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< |
sdat = decomp_->fillSelfData(atom1); |
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> |
sdat = fDecomp_->fillSelfData(atom1); |
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interactionMan_->doSelfCorrection(sdat); |
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+ |
} |
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} |
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– |
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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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