36 |
|
//outFile.setf( ios::scientific ); |
37 |
|
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n"; |
38 |
|
|
39 |
< |
if (entry_plug->useThermInt) { |
39 |
> |
if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) { |
40 |
|
rawFile.open(rawName, ios::out | ios::trunc ); |
41 |
|
|
42 |
|
if( !rawFile ){ |
51 |
|
rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n"; |
52 |
|
} |
53 |
|
|
54 |
+ |
if (entry_plug->useLiquidThermInt) { |
55 |
+ |
rawFile.open(rawName, ios::out | ios::trunc ); |
56 |
+ |
|
57 |
+ |
if( !rawFile ){ |
58 |
+ |
|
59 |
+ |
sprintf( painCave.errMsg, |
60 |
+ |
"Could not open \"%s\" for stat output.\n", |
61 |
+ |
rawName); |
62 |
+ |
painCave.isFatal = 1; |
63 |
+ |
simError(); |
64 |
+ |
} |
65 |
+ |
|
66 |
+ |
rawFile << "#time(fs)\tRaw Pot\n"; |
67 |
+ |
} |
68 |
+ |
|
69 |
|
#ifdef IS_MPI |
70 |
|
} |
71 |
|
|