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();
}
