--- trunk/OOPSE/libmdtools/StatWriter.cpp 2003/04/07 16:56:38 468 +++ trunk/OOPSE/libmdtools/StatWriter.cpp 2003/08/26 20:12:51 723 @@ -1,3 +1,5 @@ +#define _FILE_OFFSET_BITS 64 + #include #include #include @@ -16,7 +18,7 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){ strcpy( outName, entry_plug->statusName ); - std::cerr << "Opening " << outName << " for stat\n"; + //std::cerr << "Opening " << outName << " for stat\n"; outFile.open(outName, ios::out | ios::trunc ); @@ -30,7 +32,7 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){ } //outFile.setf( ios::scientific ); - outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\n"; + outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\n"; @@ -61,14 +63,15 @@ void StatWriter::writeStat( double currentTime ){ void StatWriter::writeStat( double currentTime ){ - const double p_convert = 1.63882576e8; - double totE, potE, kinE, temp, press; + double totE, potE, kinE, temp, press, vol, enthalpy; totE = tStats->getTotalE(); potE = tStats->getPotential(); kinE = tStats->getKinetic(); temp = tStats->getTemperature(); - press = tStats->getPressure()*p_convert; + press = tStats->getPressure(); + vol = tStats->getVolume(); + enthalpy = tStats->getEnthalpy(); #ifdef IS_MPI if(worldRank == 0 ){ @@ -81,7 +84,10 @@ void StatWriter::writeStat( double currentTime ){ << potE << "\t" << kinE << "\t" << temp << "\t" - << press << "\n"; + << press << "\t" + << vol << "\t" + << enthalpy << "\n"; + outFile.flush(); #ifdef IS_MPI