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namespace oopse { |
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< |
RNEMD::RNEMD(SimInfo* info) : info_(info) { |
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> |
RNEMD::RNEMD(SimInfo* info) : info_(info), evaluator_(info), seleMan_(info) { |
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int seedValue; |
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Globals * simParams = info->getSimParams(); |
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stringToEnumMap_["Pz"] = rnemdPz; |
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stringToEnumMap_["Unknown"] = rnemdUnknown; |
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+ |
rnemdObjectSelection_ = simParams->getRNEMD_objectSelection(); |
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+ |
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+ |
std::cerr << "calling evaluator with " << rnemdObjectSelection_ << "\n"; |
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+ |
evaluator_.loadScriptString(rnemdObjectSelection_); |
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+ |
std::cerr << "done"; |
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+ |
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const std::string st = simParams->getRNEMD_swapType(); |
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std::map<std::string, RNEMDTypeEnum>::iterator i; |
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i = stringToEnumMap_.find(st); |
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rnemdType_ = (i == stringToEnumMap_.end()) ? RNEMD::rnemdUnknown : i->second; |
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– |
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set_RNEMD_swapTime(simParams->getRNEMD_swapTime()); |
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set_RNEMD_nBins(simParams->getRNEMD_nBins()); |
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exchangeSum_ = 0.0; |
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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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+ |
seleMan_.setSelectionSet(evaluator_.evaluate()); |
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+ |
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+ |
std::cerr << "selectionCount = " << seleMan_.getSelectionCount() << "\n\n"; |
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+ |
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+ |
int i; |
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+ |
StuntDouble* sd; |
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+ |
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+ |
for (sd = seleMan_.beginSelected(i); sd != NULL; sd = seleMan_.nextSelected(i)) { |
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+ |
Vector3d pos = sd->getPos(); |
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+ |
//wrap the stuntdoubles into a cell |
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+ |
if (usePeriodicBoundaryConditions_) |
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+ |
info_->getSnapshotManager()->getCurrentSnapshot()->wrapVector(pos); |
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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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} |
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} |
