32 |
|
} |
33 |
|
|
34 |
|
//outFile.setf( ios::scientific ); |
35 |
< |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\n"; |
35 |
> |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\tconserved quantity\n"; |
36 |
|
|
37 |
|
|
38 |
|
|
64 |
|
void StatWriter::writeStat( double currentTime ){ |
65 |
|
|
66 |
|
double totE, potE, kinE, temp, press, vol, enthalpy; |
67 |
+ |
double conservedQuantity; |
68 |
|
|
69 |
|
totE = tStats->getTotalE(); |
70 |
|
potE = tStats->getPotential(); |
73 |
|
press = tStats->getPressure(); |
74 |
|
vol = tStats->getVolume(); |
75 |
|
enthalpy = tStats->getEnthalpy(); |
76 |
< |
|
76 |
> |
conservedQuantity = entry_plug->the_integrator->getConservedQuantity(); |
77 |
|
#ifdef IS_MPI |
78 |
|
if(worldRank == 0 ){ |
79 |
|
#endif // is_mpi |
87 |
|
<< temp << "\t" |
88 |
|
<< press << "\t" |
89 |
|
<< vol << "\t" |
90 |
< |
<< enthalpy << "\n"; |
90 |
> |
<< enthalpy << "\t" |
91 |
> |
<< conservedQuantity << "\n"; |
92 |
|
|
93 |
|
outFile.flush(); |
94 |
|
|