| 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 |
– |
|
| 55 |
|
rawFile.open(rawName, ios::out | ios::trunc ); |
| 56 |
|
|
| 57 |
|
if( !rawFile ){ |
