| 684 |
|
Atom* atom; |
| 685 |
|
set<AtomType*> atomTypes; |
| 686 |
|
|
| 687 |
< |
for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
| 688 |
< |
|
| 687 |
> |
for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
| 688 |
|
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 689 |
|
atomTypes.insert(atom->getAtomType()); |
| 690 |
< |
} |
| 691 |
< |
|
| 693 |
< |
} |
| 694 |
< |
|
| 690 |
> |
} |
| 691 |
> |
} |
| 692 |
|
return atomTypes; |
| 693 |
|
} |
| 694 |
|
|
| 1002 |
|
} else { |
| 1003 |
|
// throw error |
| 1004 |
|
sprintf( painCave.errMsg, |
| 1005 |
< |
"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() ); |
| 1005 |
> |
"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n" |
| 1006 |
> |
"\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", |
| 1007 |
> |
funcType.c_str() ); |
| 1008 |
|
painCave.isFatal = 1; |
| 1009 |
|
simError(); |
| 1010 |
|
} |
