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*/ |
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#include "integrators/RNEMD.hpp" |
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#include "math/Vector3.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "primitives/StuntDouble.hpp" |
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#include "utils/OOPSEConstant.hpp" |
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#include "utils/Tuple.hpp" |
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#ifndef IS_MPI |
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#include "math/SeqRandNumGen.hpp" |
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void RNEMD::doSwap() { |
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std::cerr << "in RNEMD!\n"; |
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std::cerr << "nBins = " << nBins_ << "\n"; |
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int midBin = nBins_ / 2; |
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std::cerr << "midBin = " << midBin << "\n"; |
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std::cerr << "swapTime = " << swapTime_ << "\n"; |
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std::cerr << "exchangeSum = " << exchangeSum_ << "\n"; |
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std::cerr << "swapType = " << rnemdType_ << "\n"; |
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std::cerr << "selection = " << rnemdObjectSelection_ << "\n"; |
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|
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Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
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Mat3x3d hmat = currentSnap_->getHmat(); |
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|
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std::cerr << "hmat = " << hmat << "\n"; |
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|
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seleMan_.setSelectionSet(evaluator_.evaluate()); |
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|
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std::cerr << "selectionCount = " << seleMan_.getSelectionCount() << "\n\n"; |
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int i; |
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int selei; |
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StuntDouble* sd; |
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int idx; |
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|
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for (sd = seleMan_.beginSelected(i); sd != NULL; sd = seleMan_.nextSelected(i)) { |
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std::vector<tuple3<RealType, int, StuntDouble* > > endSlice; |
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std::vector<tuple3<RealType, int, StuntDouble* > > midSlice; |
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|
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for (sd = seleMan_.beginSelected(selei); sd != NULL; |
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sd = seleMan_.nextSelected(selei)) { |
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|
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idx = sd->getLocalIndex(); |
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|
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Vector3d pos = sd->getPos(); |
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//wrap the stuntdoubles into a cell |
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|
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std::cerr << "idx = " << idx << "pos = " << pos << "\n"; |
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// wrap the stuntdouble's position back into the box: |
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|
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if (usePeriodicBoundaryConditions_) |
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info_->getSnapshotManager()->getCurrentSnapshot()->wrapVector(pos); |
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currentSnap_->wrapVector(pos); |
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std::cerr << "new pos.z = " << pos.z() << "\n"; |
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|
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// which bin is this stuntdouble in? |
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|
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int binNo = int(nBins_ * (pos.z()) / hmat(2,2)); |
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sliceSDLists_[binNo].push_back(sd); |
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} |
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|
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std::cerr << "bin = " << binNo << "\n"; |
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|
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// if we're in bin 0 or the middleBin |
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if (binNo == 0 || binNo == midBin) { |
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|
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RealType mass = sd->getMass(); |
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Vector3d vel = sd->getVel(); |
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RealType value; |
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|
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switch(rnemdType_) { |
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case rnemdKinetic : |
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|
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value = mass * (vel[0]*vel[0] + vel[1]*vel[1] + |
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vel[2]*vel[2]); |
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|
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if (sd->isDirectional()) { |
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Vector3d angMom = sd->getJ(); |
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Mat3x3d I = sd->getI(); |
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|
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if (sd->isLinear()) { |
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int i = sd->linearAxis(); |
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int j = (i + 1) % 3; |
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int k = (i + 2) % 3; |
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value += angMom[j] * angMom[j] / I(j, j) + |
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angMom[k] * angMom[k] / I(k, k); |
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} else { |
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value += angMom[0]*angMom[0]/I(0, 0) |
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+ angMom[1]*angMom[1]/I(1, 1) |
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+ angMom[2]*angMom[2]/I(2, 2); |
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} |
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} |
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value = value * 0.5 / OOPSEConstant::energyConvert; |
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break; |
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case rnemdPx : |
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value = mass * vel[0]; |
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break; |
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case rnemdPy : |
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value = mass * vel[1]; |
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break; |
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case rnemdPz : |
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value = mass * vel[2]; |
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break; |
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case rnemdUnknown : |
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default : |
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break; |
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} |
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|
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if (binNo == 0) |
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endSlice.push_back( make_tuple3(value, idx, sd)); |
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|
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if (binNo == midBin) |
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midSlice.push_back( make_tuple3(value, idx, sd)); |
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} |
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|
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// find smallest value in endSlice: |
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std::sort(endSlice.begin(), endSlice.end()); |
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RealType min_val = endSlice[0].first; |
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int min_idx = endSlice[0].second; |
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StuntDouble* min_sd = endSlice[0].third; |
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|
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std::cerr << "smallest value = " << min_val << " idx = " << min_idx << "\n"; |
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|
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// find largest value in midSlice: |
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std::sort(midSlice.rbegin(), midSlice.rend()); |
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RealType max_val = midSlice[0].first; |
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int max_idx = midSlice[0].second; |
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StuntDouble* max_sd = midSlice[0].third; |
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|
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std::cerr << "largest value = " << max_val << " idx = " << max_idx << "\n"; |
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|
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} |
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} |
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} |
