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namespace oopse { |
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GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins) |
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> |
GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins) |
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: RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins){ |
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deltaR_ = len_ /nRBins_; |
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void GofR::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 * 2.0; |
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double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
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> |
RealType volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume(); |
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> |
RealType pairDensity = nPairs /volume * 2.0; |
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RealType pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
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for(int i = 0 ; i < histogram_.size(); ++i){ |
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double rLower = i * deltaR_; |
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double rUpper = rLower + deltaR_; |
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double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
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double nIdeal = volSlice * pairConstant; |
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RealType rLower = i * deltaR_; |
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RealType rUpper = rLower + deltaR_; |
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RealType volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
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RealType nIdeal = volSlice * pairConstant; |
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avgGofr_[i] += histogram_[i] / nIdeal; |
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} |
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Vector3d pos1 = sd1->getPos(); |
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Vector3d pos2 = sd2->getPos(); |
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Vector3d r12 = pos2 - pos1; |
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currentSnapshot_->wrapVector(r12); |
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if (usePeriodicBoundaryConditions_) |
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currentSnapshot_->wrapVector(r12); |
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double distance = r12.length(); |
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RealType distance = r12.length(); |
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if (distance < len_) { |
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int whichBin = distance / deltaR_; |
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rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
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rdfStream << "#r\tcorrValue\n"; |
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for (int i = 0; i < avgGofr_.size(); ++i) { |
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double r = deltaR_ * (i + 0.5); |
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RealType r = deltaR_ * (i + 0.5); |
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rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n"; |
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} |
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