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root/group/trunk/OOPSE/libmdtools/StatWriter.cpp
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Comparing trunk/OOPSE/libmdtools/StatWriter.cpp (file contents):
Revision 763 by tim, Mon Sep 15 16:52:02 2003 UTC vs.
Revision 1221 by chrisfen, Wed Jun 2 14:56:18 2004 UTC

# Line 1 | Line 1
1 + #define _LARGEFILE_SOURCE64
2   #define _FILE_OFFSET_BITS 64
3  
4 < #include <cstring>
4 > #include <string.h>
5   #include <iostream>
6   #include <fstream>
7  
# Line 17 | Line 18 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
18   #endif // is_mpi
19  
20      strcpy( outName, entry_plug->statusName );
21 <    
21 >
22      //std::cerr << "Opening " << outName << " for stat\n";
23  
24      outFile.open(outName, ios::out | ios::trunc );
# Line 30 | Line 31 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
31        painCave.isFatal = 1;
32        simError();
33      }
34 <    
34 >
35      //outFile.setf( ios::scientific );
36 <    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\tconserved quantity\n";
36 >    outFile << "#time(fs)\tE_tot\tV\tKE\tT(K)\tP(atm)\tVol(A^3)\tH_conserved";
37 >
38 >    if (entry_plug->useSolidThermInt || entry_plug->useLiquidThermInt)
39 >      outFile << "\tV_raw";
40      
41 <
41 >    if (entry_plug->useSolidThermInt)
42 >      outFile << "\tV_harm";
43  
44 +    outFile << "\n";
45 +
46 +    
47   #ifdef IS_MPI
48    }
49  
# Line 63 | Line 71 | void StatWriter::writeStat( double currentTime ){
71  
72   void StatWriter::writeStat( double currentTime ){
73  
74 <  double totE, potE, kinE, temp, press, vol, enthalpy;
74 >  double totE, potE, kinE, temp, press, vol;
75    double conservedQuantity;
76  
77    totE = tStats->getTotalE();
# Line 72 | Line 80 | void StatWriter::writeStat( double currentTime ){
80    temp = tStats->getTemperature();
81    press = tStats->getPressure();
82    vol = tStats->getVolume();
75 –  enthalpy = tStats->getEnthalpy();
83    conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
84 +
85   #ifdef IS_MPI
86    if(worldRank == 0 ){
87   #endif // is_mpi
# Line 87 | Line 95 | void StatWriter::writeStat( double currentTime ){
95        << temp << "\t"
96        << press << "\t"
97        << vol << "\t"
98 <      << enthalpy << "\t"
91 <      << conservedQuantity << "\n";
98 >      << conservedQuantity;
99  
100 +    if (entry_plug->useSolidThermInt || entry_plug->useLiquidThermInt)
101 +      outFile << "\t" << entry_plug->vRaw;
102 +    
103 +    if (entry_plug->useSolidThermInt)
104 +      outFile << "\t" << entry_plug->vHarm;
105 +
106 +    outFile << "\n";
107 +
108      outFile.flush();
109  
110   #ifdef IS_MPI
111    }
112   #endif // is_mpi
113   }
114 +

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