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namespace oopse { |
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GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1, |
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const std::string& sele2, int nangleBins) |
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> |
GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1, |
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const std::string& sele2, int nangleBins) |
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: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins) { |
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setOutputName(getPrefix(filename) + ".gto"); |
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setOutputName(getPrefix(filename) + ".gto"); |
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deltaCosAngle_ = 2.0 / nAngleBins_; |
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deltaCosAngle_ = 2.0 / nAngleBins_; |
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histogram_.resize(nAngleBins_); |
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avgGofr_.resize(nAngleBins_); |
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for (int i = 0 ; i < nAngleBins_; ++i) { |
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histogram_.resize(nAngleBins_); |
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avgGofr_.resize(nAngleBins_); |
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for (int i = 0 ; i < nAngleBins_; ++i) { |
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histogram_[i].resize(nAngleBins_); |
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avgGofr_[i].resize(nAngleBins_); |
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} |
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} |
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} |
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} |
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< |
void GofAngle2::preProcess() { |
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> |
void GofAngle2::preProcess() { |
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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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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 GofAngle2::initalizeHistogram() { |
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> |
void GofAngle2::initalizeHistogram() { |
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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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std::fill(histogram_[i].begin(), histogram_[i].end(), 0); |
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} |
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< |
void GofAngle2::processHistogram() { |
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void GofAngle2::processHistogram() { |
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//std::for_each(avgGofr_.begin(), avgGofr_.end(), std::plus<std::vector<int>>) |
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} |
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} |
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void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) { |
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void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) { |
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if (sd1 == sd2) { |
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return; |
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return; |
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} |
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Vector3d pos1 = sd1->getPos(); |
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double cosAngle1 = dot(r12, dipole1); |
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double cosAngle2 = dot(dipole1, dipole2); |
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double halfBin = (nAngleBins_ - 1) * 0.5; |
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double halfBin = (nAngleBins_ - 1) * 0.5; |
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int angleBin1 = halfBin * (cosAngle1 + 1.0); |
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int angleBin2 = halfBin * (cosAngle1 + 1.0); |
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++histogram_[angleBin1][angleBin1]; |
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++npairs_; |
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} |
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} |
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void GofAngle2::writeRdf() { |
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void GofAngle2::writeRdf() { |
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std::ofstream rdfStream(outputFilename_.c_str()); |
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if (rdfStream.is_open()) { |
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rdfStream << "#radial distribution function\n"; |
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rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
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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 cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
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rdfStream << "#radial distribution function\n"; |
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rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
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rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
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rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; |
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for (int i = 0; i < avgGofr_.size(); ++i) { |
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double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
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for(int j = 0; j < avgGofr_[i].size(); ++j) { |
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double cosAngle2 = -1.0 + (i + 0.5)*deltaCosAngle_; |
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rdfStream << cosAngle1 << "\t" << cosAngle2 << "\t" << avgGofr_[i][j]/nProcessed_ << "\n"; |
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} |
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} |
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for(int j = 0; j < avgGofr_[i].size(); ++j) { |
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> |
double cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; |
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rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t"; |
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} |
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rdfStream << "\n"; |
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} |
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} else { |
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< |
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sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", outputFilename_.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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rdfStream.close(); |
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} |
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> |
} |
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} |
