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namespace oopse { |
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< |
GofRAngle::GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len) |
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< |
: RadialDistrFunc(info, filename, sele1, sele2, len){ |
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> |
GofRAngle::GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
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> |
: RadialDistrFunc(info, filename, sele1, sele2){ |
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– |
histogram_.resize(nbins_); |
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– |
avgGofr_.resize(nbins_); |
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} |
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void GofRAngle::preProcess() { |
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< |
avgGofr_.resize(nbins_); |
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< |
for (int i = 0; i < avgGofr_.size(); ++i) |
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> |
|
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> |
for (int i = 0; i < avgGofr_.size(); ++i) { |
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std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0); |
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+ |
} |
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} |
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void GofRAngle::initalizeHistogram() { |
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void GofRAngle::processHistogram() { |
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+ |
int nPairs = getNPairs(); |
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double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume(); |
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< |
double pairDensity = npairs_ /volume; |
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< |
double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0; |
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> |
double pairDensity = nPairs /volume; |
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> |
double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
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for(int i = 0 ; i < histogram_.size(); ++i){ |
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currentSnapshot_->wrapVector(r12); |
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double distance = r12.length(); |
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< |
int whichBin = distance / deltaR_; |
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> |
int whichRBin = distance / deltaR_; |
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< |
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< |
double cosAngle = evaluateAngle(sd1, sd2); |
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< |
histogram_[whichBin] ++; |
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< |
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< |
npairs_++; |
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> |
if (distance <= len_) { |
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> |
double cosAngle = evaluateAngle(sd1, sd2); |
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> |
double halfBin = (nAngleBins_ - 1) * 0.5; |
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> |
int whichThetaBin = halfBin * (cosAngle + 1.0); |
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> |
++histogram_[whichRBin][whichThetaBin]; |
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> |
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> |
++npairs_; |
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> |
} |
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} |
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void GofRAngle::writeRdf() { |
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double r = deltaR_ * (i + 0.5); |
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for(int j = 0; j < avgGofr_[i].size(); ++j) { |
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< |
double cosAngle = ; |
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> |
double cosAngle = -1.0 + (i + 0.5)*deltaCosAngle_; |
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rdfStream << r << "\t" << cosAngle << "\t" << avgGofr_[i][j]/nProcessed_ << "\n"; |
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} |
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} |
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rdfStream.close(); |
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} |
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double GofRTheta::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) { |
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Vector3d pos1 = sd1->getPos(); |
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Vector3d pos2 = sd2->getPos(); |
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Vector3d r12 = pos1 - pos2; |
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currentSnapshot_->wrapVector(r12); |
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r12.normalize(); |
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< |
Vector3d dipole = sd1->getElectroFrame().getColumn(2)£» |
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> |
Vector3d dipole = sd1->getElectroFrame().getColumn(2); |
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dipole.normalize(); |
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< |
return dot(); |
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> |
return dot(r12, dipole); |
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} |
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double GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) { |
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Vector3d v1 = sd1->getElectroFrame().getColumn(2); |
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< |
Vector3d v2 = sd1->getElectroFrame().getColumn(2); |
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< |
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< |
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> |
Vector3d v2 = sd1->getElectroFrame().getColumn(2); |
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> |
v1.normalize(); |
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> |
v2.normalize(); |
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> |
return dot(v1, v2); |
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} |
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