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namespace oopse { |
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< |
RNEMD::RNEMD(SimInfo* info) : info_(info), evaluator_(info), seleMan_(info) { |
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> |
RNEMD::RNEMD(SimInfo* info) : info_(info), evaluator_(info), seleMan_(info), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) { |
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int seedValue; |
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Globals * simParams = info->getSimParams(); |
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Vector3d pos = sd->getPos(); |
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| 146 |
– |
std::cerr << "idx = " << idx << "pos = " << pos << "\n"; |
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// wrap the stuntdouble's position back into the box: |
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if (usePeriodicBoundaryConditions_) |
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currentSnap_->wrapVector(pos); |
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– |
std::cerr << "new pos.z = " << pos.z() << "\n"; |
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// which bin is this stuntdouble in? |
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+ |
// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)] |
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< |
int binNo = int(nBins_ * (pos.z()) / hmat(2,2)); |
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> |
int binNo = midBin + int(nBins_ * (pos.z()) / hmat(2,2)); |
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< |
std::cerr << "bin = " << binNo << "\n"; |
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> |
std::cerr << "pos.z() = " << pos.z() << " bin = " << binNo << "\n"; |
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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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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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| 211 |
– |
// 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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| 217 |
– |
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; |
| 224 |
– |
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| 225 |
– |
std::cerr << "largest value = " << max_val << " idx = " << max_idx << "\n"; |
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– |
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} |
| 210 |
< |
} |
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< |
} |
| 210 |
> |
|
| 211 |
> |
// find smallest value in endSlice: |
| 212 |
> |
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; |
| 216 |
> |
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| 217 |
> |
std::cerr << "smallest value = " << min_val << " idx = " << min_idx << "\n"; |
| 218 |
> |
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| 219 |
> |
// 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; |
| 223 |
> |
StuntDouble* max_sd = midSlice[0].third; |
| 224 |
> |
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| 225 |
> |
std::cerr << "largest value = " << max_val << " idx = " << max_idx << "\n"; |
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> |
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| 227 |
> |
} |
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> |
} |
