| 30 |
|
} |
| 31 |
|
|
| 32 |
|
//outFile.setf( ios::scientific ); |
| 33 |
< |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\n"; |
| 33 |
> |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\n"; |
| 34 |
|
|
| 35 |
|
|
| 36 |
|
|
| 61 |
|
|
| 62 |
|
void StatWriter::writeStat( double currentTime ){ |
| 63 |
|
|
| 64 |
< |
double totE, potE, kinE, temp; |
| 64 |
> |
double totE, potE, kinE, temp, press; |
| 65 |
|
|
| 66 |
|
totE = tStats->getTotalE(); |
| 67 |
|
potE = tStats->getPotential(); |
| 68 |
|
kinE = tStats->getKinetic(); |
| 69 |
|
temp = tStats->getTemperature(); |
| 70 |
+ |
press = tStats->getPressure(); |
| 71 |
|
|
| 72 |
|
#ifdef IS_MPI |
| 73 |
|
if(worldRank == 0 ){ |
| 79 |
|
<< totE << "\t" |
| 80 |
|
<< potE << "\t" |
| 81 |
|
<< kinE << "\t" |
| 82 |
< |
<< temp << "\n"; |
| 82 |
> |
<< temp << "\t" |
| 83 |
> |
<< press << "\n"; |
| 84 |
|
outFile.flush(); |
| 85 |
|
|
| 86 |
|
#ifdef IS_MPI |