void GofXyz::writeRdf() { std::ofstream rdfStream(outputFilename_.c_str(), std::ios::binary); if (rdfStream.is_open()) { //rdfStream << "#g(x, y, z)\n"; //rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; //rdfStream << "selection2: (" << selectionScript2_ << ")\n"; //rdfStream << "#nRBins = " << nBins_ << "\t maxLen = " // << len_ << "deltaR = " << deltaR_ <<"\n"; for (unsigned int i = 0; i < histogram_.size(); ++i) { for(unsigned int j = 0; j < histogram_[i].size(); ++j) { for(unsigned int k = 0;k < histogram_[i][j].size(); ++k) { rdfStream.write(reinterpret_cast<char *>( &histogram_[i][j][k] ), sizeof( histogram_[i][j][k] )); } } } } else { sprintf(painCave.errMsg, "GofXyz: unable to open %s\n", outputFilename_.c_str()); painCave.isFatal = 1; simError(); } rdfStream.close(); }
void GofRZ::writeRdf() { std::ofstream rdfStream(outputFilename_.c_str()); if (rdfStream.is_open()) { rdfStream << "#radial distribution function\n"; rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; rdfStream << "selection2: (" << selectionScript2_ << ")\n"; rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n"; rdfStream << "#nZBins =" << nZBins_ << "\t deltaZ = " << deltaZ_ << "\n"; for (unsigned int i = 0; i < avgGofr_.size(); ++i) { // RealType r = deltaR_ * (i + 0.5); for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) { // RealType z = deltaZ_ * (j + 0.5); rdfStream << avgGofr_[i][j]/nProcessed_ << "\t"; } rdfStream << "\n"; } } else { sprintf(painCave.errMsg, "GofRZ: unable to open %s\n", outputFilename_.c_str()); painCave.isFatal = 1; simError(); } rdfStream.close(); }
void GofR::writeRdf() { std::ofstream rdfStream(outputFilename_.c_str()); if (rdfStream.is_open()) { rdfStream << "#radial distribution function\n"; rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; rdfStream << "selection2: (" << selectionScript2_ << ")\n"; rdfStream << "#r\tcorrValue\n"; for (unsigned int i = 0; i < avgGofr_.size(); ++i) { RealType r = deltaR_ * (i + 0.5); rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n"; } } else { sprintf(painCave.errMsg, "GofR: unable to open %s\n", outputFilename_.c_str()); painCave.isFatal = 1; simError(); } rdfStream.close(); }