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| 47 |
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namespace oopse { |
| 48 |
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| 49 |
< |
GofR::GofR(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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> |
GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double 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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histogram_.resize(nRBins_); |
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avgGofr_.resize(nRBins_); |
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< |
setOutputName(getPrefix(filename) + ".gr"); |
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> |
setOutputName(getPrefix(filename) + ".gofr"); |
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} |
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| 60 |
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} |
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void GofR::initalizeHistogram() { |
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– |
npairs_ = 0; |
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std::fill(histogram_.begin(), histogram_.end(), 0); |
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} |
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| 69 |
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void GofR::processHistogram() { |
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| 72 |
< |
int nRealPairs = getNRealPairs(); |
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> |
int nPairs = getNPairs(); |
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double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume(); |
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< |
double pairDensity = nRealPairs /volume; |
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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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for(int i = 0 ; i < histogram_.size(); ++i){ |
| 101 |
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if (distance < len_) { |
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int whichBin = distance / deltaR_; |
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< |
++histogram_[whichBin]; |
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< |
++npairs_; |
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> |
histogram_[whichBin] += 2; |
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} |
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} |
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| 120 |
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} else { |
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< |
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| 123 |
> |
sprintf(painCave.errMsg, "GofR: unable to open %s\n", outputFilename_.c_str()); |
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> |
painCave.isFatal = 1; |
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> |
simError(); |
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} |
| 127 |
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| 128 |
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rdfStream.close(); |
