16 |
|
|
17 |
|
strcpy( outName, entry_plug->statusName ); |
18 |
|
|
19 |
< |
std::cerr << "Opening " << outName << " for stat\n"; |
19 |
> |
//std::cerr << "Opening " << outName << " for stat\n"; |
20 |
|
|
21 |
|
outFile.open(outName, ios::out | ios::trunc ); |
22 |
|
|
30 |
|
} |
31 |
|
|
32 |
|
//outFile.setf( ios::scientific ); |
33 |
< |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\n"; |
33 |
> |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tenthalpy\n"; |
34 |
|
|
35 |
|
|
36 |
|
|
61 |
|
|
62 |
|
void StatWriter::writeStat( double currentTime ){ |
63 |
|
|
64 |
< |
const double p_convert = 1.63882576e8; |
65 |
< |
double totE, potE, kinE, temp, press; |
64 |
> |
double totE, potE, kinE, temp, press, vol, enthalpy; |
65 |
|
|
66 |
|
totE = tStats->getTotalE(); |
67 |
|
potE = tStats->getPotential(); |
68 |
|
kinE = tStats->getKinetic(); |
69 |
|
temp = tStats->getTemperature(); |
70 |
< |
press = tStats->getPressure()*p_convert; |
70 |
> |
press = tStats->getPressure(); |
71 |
> |
vol = tStats->getVolume(); |
72 |
> |
enthalpy = tStats->getEnthalpy(); |
73 |
|
|
74 |
|
#ifdef IS_MPI |
75 |
|
if(worldRank == 0 ){ |
82 |
|
<< potE << "\t" |
83 |
|
<< kinE << "\t" |
84 |
|
<< temp << "\t" |
85 |
< |
<< press << "\n"; |
85 |
> |
<< press << "\t" |
86 |
> |
<< vol << "\t" |
87 |
> |
<< enthalpy << "\n"; |
88 |
> |
|
89 |
|
outFile.flush(); |
90 |
|
|
91 |
|
#ifdef IS_MPI |