| 1 |
mmeineke |
10 |
#include <cstring> |
| 2 |
|
|
#include <iostream> |
| 3 |
|
|
#include <fstream> |
| 4 |
|
|
|
| 5 |
|
|
#include "ReadWrite.hpp" |
| 6 |
mmeineke |
162 |
#include "simError.h" |
| 7 |
mmeineke |
10 |
|
| 8 |
|
|
|
| 9 |
|
|
StatWriter::StatWriter( SimInfo* the_entry_plug ){ |
| 10 |
|
|
|
| 11 |
mmeineke |
184 |
#ifdef IS_MPI |
| 12 |
mmeineke |
189 |
if(worldRank == 0 ){ |
| 13 |
mmeineke |
184 |
#endif // is_mpi |
| 14 |
|
|
|
| 15 |
|
|
entry_plug = the_entry_plug; |
| 16 |
mmeineke |
10 |
|
| 17 |
mmeineke |
184 |
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 |
mmeineke |
10 |
} |
| 39 |
chuckv |
260 |
|
| 40 |
|
|
sprintf( checkPointMsg, |
| 41 |
|
|
"Sucessfully opened output file for stating.\n"); |
| 42 |
|
|
MPIcheckPoint(); |
| 43 |
mmeineke |
184 |
#endif // is_mpi |
| 44 |
mmeineke |
10 |
} |
| 45 |
|
|
|
| 46 |
|
|
StatWriter::~StatWriter( ){ |
| 47 |
|
|
|
| 48 |
mmeineke |
184 |
#ifdef IS_MPI |
| 49 |
mmeineke |
189 |
if(worldRank == 0 ){ |
| 50 |
mmeineke |
184 |
#endif // is_mpi |
| 51 |
|
|
|
| 52 |
|
|
outFile.close(); |
| 53 |
|
|
delete tStats; |
| 54 |
|
|
|
| 55 |
|
|
#ifdef IS_MPI |
| 56 |
|
|
} |
| 57 |
|
|
#endif // is_mpi |
| 58 |
mmeineke |
10 |
} |
| 59 |
|
|
|
| 60 |
|
|
void StatWriter::writeStat( double currentTime ){ |
| 61 |
|
|
|
| 62 |
mmeineke |
184 |
#ifdef IS_MPI |
| 63 |
mmeineke |
189 |
if(worldRank == 0 ){ |
| 64 |
mmeineke |
184 |
#endif // is_mpi |
| 65 |
|
|
|
| 66 |
|
|
outFile.precision(8); |
| 67 |
|
|
outFile |
| 68 |
|
|
<< currentTime << "\t" |
| 69 |
|
|
<< tStats->getTotalE() << "\t" |
| 70 |
|
|
<< tStats->getPotential() << "\t" |
| 71 |
|
|
<< tStats->getKinetic() << "\t" |
| 72 |
|
|
<< tStats->getTemperature() << "\n"; |
| 73 |
|
|
outFile.flush(); |
| 74 |
|
|
|
| 75 |
|
|
#ifdef IS_MPI |
| 76 |
|
|
} |
| 77 |
|
|
#endif // is_mpi |
| 78 |
mmeineke |
10 |
} |
