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root/group/branches/no-template-branch/OOPSE/libmdtools/StatWriter.cpp
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Comparing trunk/OOPSE/libmdtools/StatWriter.cpp (file contents):
Revision 477 by gezelter, Tue Apr 8 14:34:30 2003 UTC vs.
Revision 484 by gezelter, Wed Apr 9 13:59:35 2003 UTC

# Line 16 | Line 16 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
16  
17      strcpy( outName, entry_plug->statusName );
18      
19 <    std::cerr << "Opening " << outName << " for stat\n";
19 >    //std::cerr << "Opening " << outName << " for stat\n";
20  
21      outFile.open(outName, ios::out | ios::trunc );
22      
# Line 30 | Line 30 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
30      }
31      
32      //outFile.setf( ios::scientific );
33 <    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\n";
33 >    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\n";
34      
35  
36  
# Line 61 | Line 61 | void StatWriter::writeStat( double currentTime ){
61  
62   void StatWriter::writeStat( double currentTime ){
63  
64 <  double totE, potE, kinE, temp, press;
64 >  double totE, potE, kinE, temp, press, vol, enthalpy;
65  
66    totE = tStats->getTotalE();
67    potE = tStats->getPotential();
68    kinE = tStats->getKinetic();
69    temp = tStats->getTemperature();
70    press = tStats->getPressure();
71 +  vol = tStats->getVolume();
72 +  enthalpy = tStats->getEnthalpy();
73  
74   #ifdef IS_MPI
75    if(worldRank == 0 ){
# Line 80 | Line 82 | void StatWriter::writeStat( double currentTime ){
82        << potE << "\t"
83        << kinE << "\t"
84        << temp << "\t"
85 <      << press << "\n";
85 >      << press << "\t"
86 >      << vol << "\t"
87 >      << enthalpy << "\n";
88 >
89      outFile.flush();
90  
91   #ifdef IS_MPI

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