| 32 |
|
painCave.isFatal = 1; |
| 33 |
|
simError(); |
| 34 |
|
} |
| 35 |
– |
|
| 36 |
– |
rawFile.open(rawName, ios::out | ios::trunc ); |
| 37 |
– |
|
| 38 |
– |
if( !rawFile ){ |
| 39 |
– |
|
| 40 |
– |
sprintf( painCave.errMsg, |
| 41 |
– |
"Could not open \"%s\" for stat output.\n", |
| 42 |
– |
rawName); |
| 43 |
– |
painCave.isFatal = 1; |
| 44 |
– |
simError(); |
| 45 |
– |
} |
| 35 |
|
|
| 36 |
|
//outFile.setf( ios::scientific ); |
| 37 |
|
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n"; |
| 38 |
|
|
| 39 |
< |
rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n"; |
| 39 |
> |
if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) { |
| 40 |
> |
rawFile.open(rawName, ios::out | ios::trunc ); |
| 41 |
> |
|
| 42 |
> |
if( !rawFile ){ |
| 43 |
> |
|
| 44 |
> |
sprintf( painCave.errMsg, |
| 45 |
> |
"Could not open \"%s\" for stat output.\n", |
| 46 |
> |
rawName); |
| 47 |
> |
painCave.isFatal = 1; |
| 48 |
> |
simError(); |
| 49 |
> |
} |
| 50 |
> |
|
| 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 |
|
|
