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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 484 by gezelter, Wed Apr 9 13:59:35 2003 UTC vs.
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

# Line 1 | Line 1
1 < #include <cstring>
1 > #define _FILE_OFFSET_BITS 64
2 >
3 > #include <string.h>
4   #include <iostream>
5   #include <fstream>
6  
# Line 30 | 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\tconserved quantity\n";
36      
37  
38  
# Line 61 | Line 63 | void StatWriter::writeStat( double currentTime ){
63  
64   void StatWriter::writeStat( double currentTime ){
65  
66 <  double totE, potE, kinE, temp, press, vol, enthalpy;
66 >  double totE, potE, kinE, temp, press, vol;
67 >  double conservedQuantity;
68  
69    totE = tStats->getTotalE();
70    potE = tStats->getPotential();
# Line 69 | Line 72 | void StatWriter::writeStat( double currentTime ){
72    temp = tStats->getTemperature();
73    press = tStats->getPressure();
74    vol = tStats->getVolume();
75 <  enthalpy = tStats->getEnthalpy();
73 <
75 >  conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
76   #ifdef IS_MPI
77    if(worldRank == 0 ){
78   #endif // is_mpi
# Line 84 | Line 86 | void StatWriter::writeStat( double currentTime ){
86        << temp << "\t"
87        << press << "\t"
88        << vol << "\t"
89 <      << enthalpy << "\n";
89 >      << conservedQuantity << "\n";
90  
91      outFile.flush();
92  

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