| 59 |
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|
| 60 |
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namespace oopse { |
| 61 |
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|
| 62 |
< |
RNEMD::RNEMD(SimInfo* info) : info_(info) { |
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> |
RNEMD::RNEMD(SimInfo* info) : info_(info), evaluator_(info), seleMan_(info) { |
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|
| 64 |
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int seedValue; |
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Globals * simParams = info->getSimParams(); |
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+ |
|
| 67 |
+ |
stringToEnumMap_["Kinetic"] = rnemdKinetic; |
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+ |
stringToEnumMap_["Px"] = rnemdPx; |
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+ |
stringToEnumMap_["Py"] = rnemdPy; |
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+ |
stringToEnumMap_["Pz"] = rnemdPz; |
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+ |
stringToEnumMap_["Unknown"] = rnemdUnknown; |
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+ |
|
| 73 |
+ |
rnemdObjectSelection_ = simParams->getRNEMD_objectSelection(); |
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+ |
|
| 75 |
+ |
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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|
| 79 |
+ |
const std::string st = simParams->getRNEMD_swapType(); |
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+ |
|
| 81 |
+ |
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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+ |
|
| 85 |
+ |
set_RNEMD_swapTime(simParams->getRNEMD_swapTime()); |
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+ |
set_RNEMD_nBins(simParams->getRNEMD_nBins()); |
| 87 |
+ |
exchangeSum_ = 0.0; |
| 88 |
+ |
|
| 89 |
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#ifndef IS_MPI |
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|
if (simParams->haveSeed()) { |
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seedValue = simParams->getSeed(); |
| 106 |
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RNEMD::~RNEMD() { |
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delete randNumGen_; |
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} |
| 109 |
< |
|
| 109 |
> |
|
| 110 |
|
void RNEMD::doSwap() { |
| 111 |
|
std::cerr << "in RNEMD!\n"; |
| 112 |
+ |
std::cerr << "nBins = " << nBins_ << "\n"; |
| 113 |
+ |
std::cerr << "swapTime = " << swapTime_ << "\n"; |
| 114 |
+ |
std::cerr << "exchangeSum = " << exchangeSum_ << "\n"; |
| 115 |
+ |
std::cerr << "swapType = " << rnemdType_ << "\n"; |
| 116 |
+ |
std::cerr << "selection = " << rnemdObjectSelection_ << "\n"; |
| 117 |
+ |
|
| 118 |
+ |
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 119 |
+ |
|
| 120 |
+ |
std::cerr << "selectionCount = " << seleMan_.getSelectionCount() << "\n\n"; |
| 121 |
+ |
|
| 122 |
+ |
int i; |
| 123 |
+ |
StuntDouble* sd; |
| 124 |
+ |
|
| 125 |
+ |
for (sd = seleMan_.beginSelected(i); sd != NULL; sd = seleMan_.nextSelected(i)) { |
| 126 |
+ |
Vector3d pos = sd->getPos(); |
| 127 |
+ |
//wrap the stuntdoubles into a cell |
| 128 |
+ |
if (usePeriodicBoundaryConditions_) |
| 129 |
+ |
info_->getSnapshotManager()->getCurrentSnapshot()->wrapVector(pos); |
| 130 |
+ |
int binNo = int(nBins_ * (pos.z()) / hmat(2,2)); |
| 131 |
+ |
sliceSDLists_[binNo].push_back(sd); |
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+ |
} |
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+ |
|
| 134 |
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} |
| 135 |
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} |
