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gezelter |
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#define _LARGEFILE_SOURCE64 |
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#define _FILE_OFFSET_BITS 64 |
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#include <string.h> |
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#include <iostream> |
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#include <fstream> |
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#include "ReadWrite.hpp" |
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#include "simError.h" |
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StatWriter::StatWriter( SimInfo* the_entry_plug ){ |
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entry_plug = the_entry_plug; |
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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outName = entry_plug->statusName; |
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//std::cerr << "Opening " << outName << " for stat\n"; |
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outFile.open(outName.c_str(), ios::out | ios::trunc ); |
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if( !outFile ){ |
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for stat output.\n", |
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outName.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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//outFile.setf( ios::scientific ); |
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outFile << "#time(fs)\tE_tot\tV\tKE\tT(K)\tP(atm)\tVol(A^3)\tH_conserved"; |
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if (entry_plug->useSolidThermInt || entry_plug->useLiquidThermInt) |
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outFile << "\tV_raw"; |
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if (entry_plug->useSolidThermInt) |
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outFile << "\tV_harm"; |
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outFile << "\n"; |
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#ifdef IS_MPI |
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} |
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sprintf( checkPointMsg, |
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"Sucessfully opened output file for stating.\n"); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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tStats = new Thermo( entry_plug ); |
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} |
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StatWriter::~StatWriter( ){ |
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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outFile.close(); |
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delete tStats; |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
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void StatWriter::writeStat( double currentTime ){ |
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double totE, potE, kinE, temp, press, vol; |
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double conservedQuantity; |
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totE = tStats->getTotalE(); |
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potE = tStats->getPotential(); |
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kinE = tStats->getKinetic(); |
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temp = tStats->getTemperature(); |
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press = tStats->getPressure(); |
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vol = tStats->getVolume(); |
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conservedQuantity = entry_plug->the_integrator->getConservedQuantity(); |
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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outFile.precision(8); |
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outFile |
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<< currentTime << "\t" |
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<< totE << "\t" |
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<< potE << "\t" |
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<< kinE << "\t" |
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<< temp << "\t" |
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<< press << "\t" |
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<< vol << "\t" |
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<< conservedQuantity; |
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if (entry_plug->useSolidThermInt || entry_plug->useLiquidThermInt) |
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outFile << "\t" << entry_plug->vRaw; |
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if (entry_plug->useSolidThermInt) |
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outFile << "\t" << entry_plug->vHarm; |
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outFile << "\n"; |
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outFile.flush(); |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
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