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();
}
