| 338 |
|
if( frcFile == NULL ){ |
| 339 |
|
|
| 340 |
|
sprintf( painCave.errMsg, |
| 341 |
< |
"Error opening the force field parameter file: %s\n" |
| 342 |
< |
"Have you tried setting the FORCE_PARAM_PATH environment " |
| 341 |
> |
"Error opening the force field parameter file:\n" |
| 342 |
> |
"\t%s\n" |
| 343 |
> |
"\tHave you tried setting the FORCE_PARAM_PATH environment " |
| 344 |
|
"variable?\n", |
| 345 |
|
fileName ); |
| 346 |
+ |
painCave.severity = OOPSE_ERROR; |
| 347 |
|
painCave.isFatal = 1; |
| 348 |
|
simError(); |
| 349 |
|
} |
| 662 |
|
the_atoms[i]->setIdent( currentAtomType->ident ); |
| 663 |
|
|
| 664 |
|
if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
| 665 |
+ |
|
| 666 |
+ |
the_atoms[i]->setHasCharge(currentAtomType->isCharge); |
| 667 |
|
|
| 668 |
|
if( currentAtomType->isDirectional ){ |
| 669 |
|
currentDirectionalType = |
| 696 |
|
dAtom->setI( inertialMat ); |
| 697 |
|
|
| 698 |
|
entry_plug->n_dipoles++; |
| 695 |
– |
} |
| 696 |
– |
else{ |
| 697 |
– |
sprintf( painCave.errMsg, |
| 698 |
– |
"WATER error: Atom \"%s\" is directional, yet no standard" |
| 699 |
– |
" orientation was specifed in the BASS file.\n", |
| 700 |
– |
currentAtomType->name ); |
| 701 |
– |
painCave.isFatal = 1; |
| 702 |
– |
simError(); |
| 699 |
|
} |
| 700 |
|
} |
| 701 |
|
} |
