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root/group/trunk/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 1078 by tim, Tue Mar 2 20:32:40 2004 UTC

# Line 1 | Line 1
1 < #include <cstring>
1 > #define _LARGEFILE_SOURCE64
2 > #define _FILE_OFFSET_BITS 64
3 >
4 > #include <string.h>
5   #include <iostream>
6   #include <fstream>
7  
# Line 16 | Line 19 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
19  
20      strcpy( outName, entry_plug->statusName );
21      
22 <    std::cerr << "Opening " << outName << " for stat\n";
22 >    //std::cerr << "Opening " << outName << " for stat\n";
23  
24      outFile.open(outName, ios::out | ios::trunc );
25      
# Line 30 | Line 33 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
33      }
34      
35      //outFile.setf( ios::scientific );
36 <    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\n";
36 >    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
37      
38  
39  
# Line 61 | Line 64 | void StatWriter::writeStat( double currentTime ){
64  
65   void StatWriter::writeStat( double currentTime ){
66  
67 <  double totE, potE, kinE, temp, press;
67 >  double totE, potE, kinE, temp, press, vol;
68 >  double conservedQuantity;
69  
70    totE = tStats->getTotalE();
71    potE = tStats->getPotential();
72    kinE = tStats->getKinetic();
73    temp = tStats->getTemperature();
74    press = tStats->getPressure();
75 <
75 >  vol = tStats->getVolume();
76 >  conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
77   #ifdef IS_MPI
78    if(worldRank == 0 ){
79   #endif // is_mpi
# Line 80 | Line 85 | void StatWriter::writeStat( double currentTime ){
85        << potE << "\t"
86        << kinE << "\t"
87        << temp << "\t"
88 <      << press << "\n";
88 >      << press << "\t"
89 >      << vol << "\t"
90 >      << conservedQuantity << "\n";
91 >
92      outFile.flush();
93  
94   #ifdef IS_MPI

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