| 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 |
+ |
if (entry_plug->useSolidThermInt) { |
| 56 |
+ |
sprintf( painCave.errMsg, |
| 57 |
+ |
"It appears that you have both solid and liquid thermodynamic\n" |
| 58 |
+ |
"integration activated in your .bass file. To avoid confusion,\n" |
| 59 |
+ |
"specify only one technique in your .bass file. Liquid-state\n" |
| 60 |
+ |
"thermodynamic integration will be assumed for the current\n" |
| 61 |
+ |
"simulation. If this is not what you desire, set useSolidThermInt\n" |
| 62 |
+ |
"to 'true' and useLiquidThermInt to 'false' in your .bass file.", |
| 63 |
+ |
rawName); |
| 64 |
+ |
painCave.isFatal = 0; |
| 65 |
+ |
simError(); |
| 66 |
+ |
} |
| 67 |
+ |
|
| 68 |
+ |
rawFile.open(rawName, ios::out | ios::trunc ); |
| 69 |
+ |
|
| 70 |
+ |
if( !rawFile ){ |
| 71 |
+ |
|
| 72 |
+ |
sprintf( painCave.errMsg, |
| 73 |
+ |
"Could not open \"%s\" for stat output.\n", |
| 74 |
+ |
rawName); |
| 75 |
+ |
painCave.isFatal = 1; |
| 76 |
+ |
simError(); |
| 77 |
+ |
} |
| 78 |
+ |
|
| 79 |
+ |
rawFile << "#time(fs)\tRaw Pot\n"; |
| 80 |
+ |
} |
| 81 |
+ |
|
| 82 |
|
#ifdef IS_MPI |
| 83 |
|
} |
| 84 |
|
|
