| 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 ){ |
| 12 |
> |
|
| 13 |
> |
#ifdef IS_MPI |
| 14 |
> |
if(worldRank == 0 ){ |
| 15 |
> |
#endif // is_mpi |
| 16 |
> |
|
| 17 |
> |
strcpy( outName, entry_plug->statusName ); |
| 18 |
|
|
| 19 |
< |
sprintf( painCave.errMsg, |
| 20 |
< |
"Could not open \"%s\" for stat output.\n", |
| 21 |
< |
outName); |
| 22 |
< |
painCave.isFatal = 1; |
| 23 |
< |
simError(); |
| 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 |
> |
|
| 36 |
> |
|
| 37 |
> |
#ifdef IS_MPI |
| 38 |
|
} |
| 39 |
< |
|
| 40 |
< |
//outFile.setf( ios::scientific ); |
| 41 |
< |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\n"; |
| 42 |
< |
|
| 39 |
> |
|
| 40 |
> |
sprintf( checkPointMsg, |
| 41 |
> |
"Sucessfully opened output file for stating.\n"); |
| 42 |
> |
MPIcheckPoint(); |
| 43 |
> |
#endif // is_mpi |
| 44 |
> |
|
| 45 |
|
tStats = new Thermo( entry_plug ); |
| 46 |
|
} |
| 47 |
|
|
| 48 |
|
StatWriter::~StatWriter( ){ |
| 49 |
|
|
| 50 |
< |
outFile.close(); |
| 51 |
< |
delete tStats; |
| 50 |
> |
#ifdef IS_MPI |
| 51 |
> |
if(worldRank == 0 ){ |
| 52 |
> |
#endif // is_mpi |
| 53 |
> |
|
| 54 |
> |
outFile.close(); |
| 55 |
> |
delete tStats; |
| 56 |
> |
|
| 57 |
> |
#ifdef IS_MPI |
| 58 |
> |
} |
| 59 |
> |
#endif // is_mpi |
| 60 |
|
} |
| 61 |
|
|
| 62 |
|
void StatWriter::writeStat( double currentTime ){ |
| 63 |
|
|
| 64 |
< |
outFile.precision(8); |
| 65 |
< |
outFile |
| 66 |
< |
<< currentTime << "\t" |
| 67 |
< |
<< tStats->getTotalE() << "\t" |
| 68 |
< |
<< tStats->getPotential() << "\t" |
| 69 |
< |
<< tStats->getKinetic() << "\t" |
| 70 |
< |
<< tStats->getTemperature() << "\n"; |
| 71 |
< |
outFile.flush(); |
| 64 |
> |
double totE, potE, kinE, temp; |
| 65 |
> |
|
| 66 |
> |
totE = tStats->getTotalE(); |
| 67 |
> |
potE = tStats->getPotential(); |
| 68 |
> |
kinE = tStats->getKinetic(); |
| 69 |
> |
temp = tStats->getTemperature(); |
| 70 |
> |
|
| 71 |
> |
#ifdef IS_MPI |
| 72 |
> |
if(worldRank == 0 ){ |
| 73 |
> |
#endif // is_mpi |
| 74 |
> |
|
| 75 |
> |
outFile.precision(8); |
| 76 |
> |
outFile |
| 77 |
> |
<< currentTime << "\t" |
| 78 |
> |
<< totE << "\t" |
| 79 |
> |
<< potE << "\t" |
| 80 |
> |
<< kinE << "\t" |
| 81 |
> |
<< temp << "\n"; |
| 82 |
> |
outFile.flush(); |
| 83 |
> |
|
| 84 |
> |
#ifdef IS_MPI |
| 85 |
> |
} |
| 86 |
> |
#endif // is_mpi |
| 87 |
|
} |
