--- trunk/OOPSE/libmdtools/StatWriter.cpp 2003/04/09 13:59:35 484 +++ trunk/OOPSE/libmdtools/StatWriter.cpp 2003/10/28 16:03:37 829 @@ -1,4 +1,6 @@ -#include +#define _FILE_OFFSET_BITS 64 + +#include #include #include @@ -30,7 +32,7 @@ StatWriter::StatWriter( SimInfo* the_entry_plug ){ } //outFile.setf( ios::scientific ); - outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\n"; + outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n"; @@ -61,7 +63,8 @@ void StatWriter::writeStat( double currentTime ){ void StatWriter::writeStat( double currentTime ){ - double totE, potE, kinE, temp, press, vol, enthalpy; + double totE, potE, kinE, temp, press, vol; + double conservedQuantity; totE = tStats->getTotalE(); potE = tStats->getPotential(); @@ -69,8 +72,7 @@ void StatWriter::writeStat( double currentTime ){ temp = tStats->getTemperature(); press = tStats->getPressure(); vol = tStats->getVolume(); - enthalpy = tStats->getEnthalpy(); - + conservedQuantity = entry_plug->the_integrator->getConservedQuantity(); #ifdef IS_MPI if(worldRank == 0 ){ #endif // is_mpi @@ -84,7 +86,7 @@ void StatWriter::writeStat( double currentTime ){ << temp << "\t" << press << "\t" << vol << "\t" - << enthalpy << "\n"; + << conservedQuantity << "\n"; outFile.flush();