| 8 |
|
|
| 9 |
|
StatWriter::StatWriter( SimInfo* the_entry_plug ){ |
| 10 |
|
|
| 11 |
+ |
entry_plug = the_entry_plug; |
| 12 |
+ |
|
| 13 |
|
#ifdef IS_MPI |
| 14 |
< |
if(worldRank == TESTWRITE ){ |
| 14 |
> |
if(worldRank == 0 ){ |
| 15 |
|
#endif // is_mpi |
| 16 |
|
|
| 15 |
– |
entry_plug = the_entry_plug; |
| 16 |
– |
|
| 17 |
|
strcpy( outName, entry_plug->statusName ); |
| 18 |
|
|
| 19 |
|
std::cerr << "Opening " << outName << " for stat\n"; |
| 32 |
|
//outFile.setf( ios::scientific ); |
| 33 |
|
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\n"; |
| 34 |
|
|
| 35 |
< |
tStats = new Thermo( entry_plug ); |
| 35 |
> |
|
| 36 |
|
|
| 37 |
|
#ifdef IS_MPI |
| 38 |
|
} |
| 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 |
|
#ifdef IS_MPI |
| 51 |
< |
if(worldRank == TESTWRITE ){ |
| 51 |
> |
if(worldRank == 0 ){ |
| 52 |
|
#endif // is_mpi |
| 53 |
|
|
| 54 |
|
outFile.close(); |
| 61 |
|
|
| 62 |
|
void StatWriter::writeStat( double currentTime ){ |
| 63 |
|
|
| 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 == TESTWRITE ){ |
| 72 |
> |
if(worldRank == 0 ){ |
| 73 |
|
#endif // is_mpi |
| 74 |
|
|
| 75 |
|
outFile.precision(8); |
| 76 |
|
outFile |
| 77 |
|
<< currentTime << "\t" |
| 78 |
< |
<< tStats->getTotalE() << "\t" |
| 79 |
< |
<< tStats->getPotential() << "\t" |
| 80 |
< |
<< tStats->getKinetic() << "\t" |
| 81 |
< |
<< tStats->getTemperature() << "\n"; |
| 78 |
> |
<< totE << "\t" |
| 79 |
> |
<< potE << "\t" |
| 80 |
> |
<< kinE << "\t" |
| 81 |
> |
<< temp << "\n"; |
| 82 |
|
outFile.flush(); |
| 83 |
|
|
| 84 |
|
#ifdef IS_MPI |
