void McSimulation::load(const std::string& filename)
{
if (isInitialized_) {
UTIL_THROW("Error: Called load when already initialized");
}
if (!isRestarting_) {
UTIL_THROW("Error: Called load without restart option");
}
// Load from archive
Serializable::IArchive ar;
std::ios_base::openmode mode = std::ios_base::in | std::ios_base::binary;
fileMaster().openRestartIFile(filename, ar.file(), mode);
load(ar);
ar.file().close();
#ifdef UTIL_MPI
#ifdef MCMD_PERTURB
if (system().hasPerturbation()) {
// Read one command file, after reading multiple restart files.
Util::Log::file() << "Set to use a single command file"
<< std::endl;
setIoCommunicator();
}
#endif
#endif
isInitialized_ = true;
}
/*
* Increment structure factors for all wavevectors and modes.
*/
void StructureFactor::sample(long iStep)
{
if (isAtInterval(iStep)) {
<<<<<<< HEAD
fileMaster().openOutputFile(outputFileName("_max.dat"), outputFile_, !isFirstStep_);
//fileMaster().openOutputFile(outputFileName(".dat"), logFile_, !isFirstStep_);
=======
/*
* Output results to file after simulation is completed.
*/
void ClusterHistogram::output()
{
// Write parameter file
fileMaster().openOutputFile(outputFileName(".prm"), outputFile_);
writeParam(outputFile_);
outputFile_.close();
// Write histogram output
fileMaster().openOutputFile(outputFileName(".hist"), outputFile_);
// hist_.output(outputFile_);
int min = hist_.min();
int nBin = hist_.nBin();
for (int i = 0; i < nBin; ++i) {
outputFile_ << Int(i + min) << " "
<< Dbl(double(hist_.data()[i])/double(nSample_)) << "\n";
}
outputFile_.close();
}
void McSimulation::save(const std::string& filename)
{
if (saveInterval_ > 0) {
if (iStep_ % saveInterval_ == 0) {
Serializable::OArchive ar;
std::ios_base::openmode mode = std::ios_base::out | std::ios_base::binary;
fileMaster().openRestartOFile(filename, ar.file(), mode);
save(ar);
ar.file().close();
}
}
}
/*
* Output results to file after simulation is completed.
*/
void McMuExchange::output()
{
fileMaster().openOutputFile(outputFileName(".prm"), outputFile_);
writeParam(outputFile_);
outputFile_.close();
double ave, err;
double sumAve = 0.0;
double sumAveSq = 0.0;
double sumErrSq = 0.0;
for (int iMol=0; iMol < nMolecule_; ++iMol) {
ave = accumulators_[iMol].average();
err = accumulators_[iMol].blockingError();
sumAve += ave;
sumAveSq += ave*ave;
sumErrSq += err*err;
}
double rMol = double(nMolecule_);
ave = sumAve/rMol;
err = sqrt(sumErrSq/rMol);
double dev = sqrt((sumAveSq/rMol) - ave*ave);
fileMaster().openOutputFile(outputFileName(".ave"), outputFile_);
outputFile_ << "Average = " << ave << " +- "
<< dev/sqrt(rMol) << std::endl;
outputFile_ << "Error via molecule variance = "
<< dev/sqrt(rMol) << std::endl;
outputFile_ << "Error via time series analysis = "
<< err/sqrt(rMol) << std::endl;
outputFile_ << std::endl;
//for (int iMol=0; iMol < nMolecule_; ++iMol) {
// accumulators_[iMol].output(outputFile_);
//}
outputFile_.close();
}
/*
* Read default parameter file.
*/
void McSimulation::readParam()
{ readParam(fileMaster().paramFile()); }
