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root/group/trunk/mdtools/md_code/StatWriter.cpp
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Comparing trunk/mdtools/md_code/StatWriter.cpp (file contents):
Revision 183 by mmeineke, Thu Oct 31 21:20:49 2002 UTC vs.
Revision 184 by mmeineke, Thu Nov 21 20:33:06 2002 UTC

# Line 8 | Line 8 | StatWriter::StatWriter( SimInfo* the_entry_plug ){
8  
9   StatWriter::StatWriter( SimInfo* the_entry_plug ){
10  
11 <  entry_plug = the_entry_plug;
12 <  
13 <  strcpy( outName, entry_plug->statusName );
14 <  outFile.open(outName, ios::out | ios::trunc );
15 <  
16 <  if( !outFile ){
11 > #ifdef IS_MPI
12 >  if(worldRank == TESTWRITE ){
13 > #endif // is_mpi
14 >
15 >    entry_plug = the_entry_plug;
16      
17 <    sprintf( painCave.errMsg,
18 <             "Could not open \"%s\" for stat output.\n",
19 <             outName);
20 <    painCave.isFatal = 1;
21 <    simError();
17 >    strcpy( outName, entry_plug->statusName );
18 >    
19 >    std::cerr << "Opening " << outName << " for stat\n";
20 >
21 >    outFile.open(outName, ios::out | ios::trunc );
22 >    
23 >    if( !outFile ){
24 >      
25 >      sprintf( painCave.errMsg,
26 >               "Could not open \"%s\" for stat output.\n",
27 >               outName);
28 >      painCave.isFatal = 1;
29 >      simError();
30 >    }
31 >    
32 >    //outFile.setf( ios::scientific );
33 >    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\n";
34 >    
35 >    tStats = new Thermo( entry_plug );
36 >
37 > #ifdef IS_MPI
38    }
39 <  
25 <  //outFile.setf( ios::scientific );
26 <  outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\n";
27 <  
28 <  tStats = new Thermo( entry_plug );
39 > #endif // is_mpi
40   }
41  
42   StatWriter::~StatWriter( ){
43  
44 <  outFile.close();
45 <  delete tStats;
44 > #ifdef IS_MPI
45 >  if(worldRank == TESTWRITE ){
46 > #endif // is_mpi
47 >
48 >    outFile.close();
49 >    delete tStats;
50 >
51 > #ifdef IS_MPI
52 >  }
53 > #endif // is_mpi
54   }
55  
56   void StatWriter::writeStat( double currentTime ){
57  
58 <  outFile.precision(8);
59 <  outFile
60 <    << currentTime << "\t"
61 <    << tStats->getTotalE() << "\t"
62 <    << tStats->getPotential() << "\t"
63 <    << tStats->getKinetic() << "\t"
64 <    << tStats->getTemperature() << "\n";
65 <  outFile.flush();
58 > #ifdef IS_MPI
59 >  if(worldRank == TESTWRITE ){
60 > #endif // is_mpi
61 >
62 >    outFile.precision(8);
63 >    outFile
64 >      << currentTime << "\t"
65 >      << tStats->getTotalE() << "\t"
66 >      << tStats->getPotential() << "\t"
67 >      << tStats->getKinetic() << "\t"
68 >      << tStats->getTemperature() << "\n";
69 >    outFile.flush();
70 >
71 > #ifdef IS_MPI
72 >  }
73 > #endif // is_mpi
74   }

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