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#include <cstring> |
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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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#endif // is_mpi |
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strcpy( outName, entry_plug->statusName ); |
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std::cerr << "Opening " << outName << " for stat\n"; |
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strcpy( rawName, entry_plug->rawPotName ); |
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//std::cerr << "Opening " << outName << " for stat\n"; |
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outFile.open(outName, ios::out | ios::trunc ); |
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if( !outFile ){ |
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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)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\n"; |
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outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n"; |
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if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) { |
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rawFile.open(rawName, ios::out | ios::trunc ); |
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if( !rawFile ){ |
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for stat output.\n", |
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rawName); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n"; |
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} |
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if (entry_plug->useLiquidThermInt) { |
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if (entry_plug->useSolidThermInt) { |
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sprintf( painCave.errMsg, |
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"It appears that you have both solid and liquid thermodynamic\n" |
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"integration activated in your .bass file. To avoid confusion,\n" |
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"specify only one technique in your .bass file. Liquid-state\n" |
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"thermodynamic integration will be assumed for the current\n" |
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"simulation. If this is not what you desire, set useSolidThermInt\n" |
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"to 'true' and useLiquidThermInt to 'false' in your .bass file.", |
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rawName); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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rawFile.open(rawName, ios::out | ios::trunc ); |
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if( !rawFile ){ |
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for stat output.\n", |
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rawName); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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rawFile << "#time(fs)\tRaw Pot\n"; |
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} |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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outFile.close(); |
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rawFile.close(); |
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delete tStats; |
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#ifdef IS_MPI |
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void StatWriter::writeStat( double currentTime ){ |
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double totE, potE, kinE, temp, press; |
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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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<< potE << "\t" |
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<< kinE << "\t" |
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<< temp << "\t" |
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<< press << "\n"; |
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<< press << "\t" |
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<< vol << "\t" |
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<< conservedQuantity << "\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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void StatWriter::writeRaw( double currentTime ){ |
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double rawPot, rawHarm; |
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rawPot = entry_plug->vRaw; |
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rawHarm = entry_plug->vHarm; |
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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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rawFile.precision(8); |
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rawFile |
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<< currentTime << "\t" |
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<< rawPot << "\t" |
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<< rawHarm << "\n"; |
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rawFile.flush(); |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
