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 |
|
} |