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mmeineke |
723 |
#define _FILE_OFFSET_BITS 64 |
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mmeineke |
377 |
#include <cstring> |
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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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strcpy( outName, entry_plug->statusName ); |
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gezelter |
484 |
//std::cerr << "Opening " << outName << " for stat\n"; |
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mmeineke |
377 |
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outFile.open(outName, 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); |
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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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tim |
763 |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\tconserved quantity\n"; |
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mmeineke |
377 |
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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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gezelter |
484 |
double totE, potE, kinE, temp, press, vol, enthalpy; |
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tim |
763 |
double conservedQuantity; |
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mmeineke |
377 |
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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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gezelter |
477 |
press = tStats->getPressure(); |
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gezelter |
484 |
vol = tStats->getVolume(); |
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enthalpy = tStats->getEnthalpy(); |
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tim |
763 |
conservedQuantity = entry_plug->the_integrator->getConservedQuantity(); |
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mmeineke |
377 |
#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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gezelter |
468 |
<< temp << "\t" |
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gezelter |
484 |
<< press << "\t" |
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<< vol << "\t" |
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tim |
763 |
<< enthalpy << "\t" |
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<< conservedQuantity << "\n"; |
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gezelter |
484 |
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mmeineke |
377 |
outFile.flush(); |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
