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namespace oopse { |
| 48 |
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< |
GofXyz::GofXyz(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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> |
GofXyz::GofXyz(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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> |
setOutputName(getPrefix(filename) + ".gxyz"); |
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+ |
deltaR_ = len_ / nRBins_; |
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+ |
|
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+ |
histogram_.resize(nRBins_); |
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+ |
for (int i = 0 ; i < nRBins_; ++i) { |
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+ |
histogram_[i].resize(nRBins_); |
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+ |
for(int j = 0; j < nRBins_; ++j) { |
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+ |
histogram_[i][j].resize(nRBins_); |
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+ |
} |
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+ |
} |
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} |
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void GofXyz::preProcess() { |
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< |
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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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} |
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void GofXyz::initalizeHistogram() { |
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+ |
/* |
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npairs_ = 0; |
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for (int i = 0; i < histogram_.size(); ++i) |
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std::fill(histogram_[i].begin(), histogram_[i].end(), 0); |
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+ |
*/ |
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} |
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void GofXyz::processHistogram() { |
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+ |
/* |
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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 pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
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for(int i = 0 ; i < histogram_.size(); ++i){ |
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avgGofr_[i][j] += histogram_[i][j] / nIdeal; |
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} |
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} |
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< |
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| 100 |
> |
*/ |
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} |
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void GofXyz::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) { |
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+ |
/* |
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if (sd1 == sd2) { |
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return; |
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} |
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++histogram_[whichRBin][whichThetaBin]; |
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++npairs_; |
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+ |
*/ |
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} |
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void GofXyz::writeRdf() { |
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double y = deltaR_ * (j+ 0.5); |
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for(int k = 0;k < histogram_[i].size(); ++k) { |
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< |
double z = deltaR_ * (k + 0.5); |
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< |
rdfStream << x << "\t" << y << "\t" << z << "\t" << histogram_[i][j][k]/nProcessed_ << "\n"; |
| 142 |
> |
double z = deltaR_ * (k + 0.5); |
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> |
rdfStream << x << "\t" << y << "\t" << z << "\t" << histogram_[i][j][k]/nProcessed_ << "\n"; |
| 144 |
> |
} |
| 145 |
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} |
| 146 |
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} |
| 147 |
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| 148 |
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} else { |
| 149 |
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|
| 150 |
< |
|
| 150 |
> |
sprintf(painCave.errMsg, "GofXyz: unable to open %s\n", outputFilename_.c_str()); |
| 151 |
> |
painCave.isFatal = 1; |
| 152 |
> |
simError(); |
| 153 |
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} |
| 154 |
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| 155 |
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rdfStream.close(); |
