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root/group/trunk/OOPSE/libmdtools/StatWriter.cpp
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Comparing trunk/OOPSE/libmdtools/StatWriter.cpp (file contents):
Revision 468 by gezelter, Mon Apr 7 16:56:38 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 16 | Line 18 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
18  
19      strcpy( outName, entry_plug->statusName );
20      
21 <    std::cerr << "Opening " << outName << " for stat\n";
21 >    //std::cerr << "Opening " << outName << " for stat\n";
22  
23      outFile.open(outName, ios::out | ios::trunc );
24      
# 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\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 <  const double p_convert =  1.63882576e8;
67 <  double totE, potE, kinE, temp, press;
66 >  double totE, potE, kinE, temp, press, vol;
67 >  double conservedQuantity;
68  
69    totE = tStats->getTotalE();
70    potE = tStats->getPotential();
71    kinE = tStats->getKinetic();
72    temp = tStats->getTemperature();
73 <  press = tStats->getPressure()*p_convert;
74 <
73 >  press = tStats->getPressure();
74 >  vol = tStats->getVolume();
75 >  conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
76   #ifdef IS_MPI
77    if(worldRank == 0 ){
78   #endif // is_mpi
# Line 81 | Line 84 | void StatWriter::writeStat( double currentTime ){
84        << potE << "\t"
85        << kinE << "\t"
86        << temp << "\t"
87 <      << press << "\n";
87 >      << press << "\t"
88 >      << vol << "\t"
89 >      << conservedQuantity << "\n";
90 >
91      outFile.flush();
92  
93   #ifdef IS_MPI

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