void BondAngleDistribution::writeBondAngleDistribution() { RealType norm = (RealType)nTotBonds_*((RealType)nTotBonds_-1.0)/2.0; std::ofstream ofs(getOutputFileName().c_str()); if (ofs.is_open()) { Revision r; ofs << "# " << getAnalysisType() << "\n"; ofs << "# OpenMD " << r.getFullRevision() << "\n"; ofs << "# " << r.getBuildDate() << "\n"; ofs << "# selection script: \"" << selectionScript_ << "\"\n"; if (!paramString_.empty()) ofs << "# parameters: " << paramString_ << "\n"; // Normalize by number of frames and write it out: for (int i = 0; i < nBins_; ++i) { RealType Thetaval = i * deltaTheta_; ofs << Thetaval; ofs << "\t" << (RealType)histogram_[i]/norm/frameCounter_; ofs << "\n"; } ofs.close(); } else { sprintf(painCave.errMsg, "BondAngleDistribution: unable to open %s\n", (getOutputFileName() + "q").c_str()); painCave.isFatal = 1; simError(); } }
void GCN::writeData() { std::ofstream ofs(outputFilename_.c_str(), std::ios::binary); if (ofs.is_open()) { Revision r; RealType binValue(0.0); ofs << "# " << getAnalysisType() << "\n"; ofs << "# OpenMD " << r.getFullRevision() << "\n"; ofs << "# " << r.getBuildDate() << "\n"; ofs << "# selection script1: \"" << sele1_ ; ofs << "\"\tselection script2: \"" << sele2_ << "\"\n"; if (!paramString_.empty()) ofs << "# parameters: " << paramString_ << "\n"; for(unsigned int n = 0; n < histogram_.size(); n++){ binValue = n * delta_; ofs << binValue << "\t" << histogram_[n] << "\n"; } } ofs.close(); }
void GofRAngle::writeRdf() { std::ofstream ofs(outputFilename_.c_str()); if (ofs.is_open()) { Revision r; ofs << "# " << getAnalysisType() << "\n"; ofs << "# OpenMD " << r.getFullRevision() << "\n"; ofs << "# " << r.getBuildDate() << "\n"; ofs << "# selection script1: \"" << selectionScript1_ ; ofs << "\"\tselection script2: \"" << selectionScript2_ << "\""; if (doSele3_) { ofs << "\tselection script3: \"" << selectionScript3_ << "\"\n"; } else { ofs << "\n"; } if (!paramString_.empty()) ofs << "# parameters: " << paramString_ << "\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 cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_; ofs << avgGofr_[i][j]/nProcessed_ << "\t"; } ofs << "\n"; } } else { sprintf(painCave.errMsg, "GofRAngle: unable to open %s\n", outputFilename_.c_str()); painCave.isFatal = 1; simError(); } ofs.close(); }