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root/group/trunk/OOPSE/libmdtools/StatWriter.cpp
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Comparing trunk/OOPSE/libmdtools/StatWriter.cpp (file contents):
Revision 723 by mmeineke, Tue Aug 26 20:12:51 2003 UTC vs.
Revision 763 by tim, Mon Sep 15 16:52:02 2003 UTC

# Line 32 | Line 32 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
32      }
33      
34      //outFile.setf( ios::scientific );
35 <    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\n";
35 >    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\tconserved quantity\n";
36      
37  
38  
# Line 64 | Line 64 | void StatWriter::writeStat( double currentTime ){
64   void StatWriter::writeStat( double currentTime ){
65  
66    double totE, potE, kinE, temp, press, vol, enthalpy;
67 +  double conservedQuantity;
68  
69    totE = tStats->getTotalE();
70    potE = tStats->getPotential();
# Line 72 | Line 73 | void StatWriter::writeStat( double currentTime ){
73    press = tStats->getPressure();
74    vol = tStats->getVolume();
75    enthalpy = tStats->getEnthalpy();
76 <
76 >  conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
77   #ifdef IS_MPI
78    if(worldRank == 0 ){
79   #endif // is_mpi
# Line 86 | Line 87 | void StatWriter::writeStat( double currentTime ){
87        << temp << "\t"
88        << press << "\t"
89        << vol << "\t"
90 <      << enthalpy << "\n";
90 >      << enthalpy << "\t"
91 >      << conservedQuantity << "\n";
92  
93      outFile.flush();
94  

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