| 193 |
|
|
| 194 |
|
if( orthoRhombic ) { |
| 195 |
|
sprintf( painCave.errMsg, |
| 196 |
< |
"\n\tOOPSE is switching from the default Non-Orthorhombic\n" |
| 196 |
> |
"OOPSE is switching from the default Non-Orthorhombic\n" |
| 197 |
|
"\tto the faster Orthorhombic periodic boundary computations.\n" |
| 198 |
|
"\tThis is usually a good thing, but if you wan't the\n" |
| 199 |
|
"\tNon-Orthorhombic computations, make the orthoBoxTolerance\n" |
| 204 |
|
} |
| 205 |
|
else { |
| 206 |
|
sprintf( painCave.errMsg, |
| 207 |
< |
"\n\tOOPSE is switching from the faster Orthorhombic to the more\n" |
| 207 |
> |
"OOPSE is switching from the faster Orthorhombic to the more\n" |
| 208 |
|
"\tflexible Non-Orthorhombic periodic boundary computations.\n" |
| 209 |
|
"\tThis is usually because the box has deformed under\n" |
| 210 |
|
"\tNPTf integration. If you wan't to live on the edge with\n" |
| 468 |
|
sprintf( painCave.errMsg, |
| 469 |
|
"There was an error setting the simulation information in fortran.\n" ); |
| 470 |
|
painCave.isFatal = 1; |
| 471 |
+ |
painCave.severity = OOPSE_ERROR; |
| 472 |
|
simError(); |
| 473 |
|
} |
| 474 |
|
|
| 507 |
|
|
| 508 |
|
if( rCut > maxCutoff ){ |
| 509 |
|
sprintf( painCave.errMsg, |
| 510 |
< |
"\n\tcutoffRadius is too large for the current periodic box.\n" |
| 510 |
> |
"cutoffRadius is too large for the current periodic box.\n" |
| 511 |
|
"\tCurrent Value of cutoffRadius = %G at time %G\n " |
| 512 |
|
"\tThis is larger than half of at least one of the\n" |
| 513 |
|
"\tperiodic box vectors. Right now, the Box matrix is:\n" |
| 526 |
|
} else { |
| 527 |
|
// initialize this stuff before using it, OK? |
| 528 |
|
sprintf( painCave.errMsg, |
| 529 |
< |
"\n\tTrying to check cutoffs without a box.\n" |
| 529 |
> |
"Trying to check cutoffs without a box.\n" |
| 530 |
|
"\tOOPSE should have better programmers than that.\n" ); |
| 531 |
|
painCave.severity = OOPSE_ERROR; |
| 532 |
|
painCave.isFatal = 1; |
