50 |
|
if (simParams->haveHydroPropFile()) { |
51 |
|
hydroPropMap = parseFrictionFile(simParams->getHydroPropFile()); |
52 |
|
} else { |
53 |
< |
//error |
53 |
> |
sprintf( painCave.errMsg, |
54 |
> |
"HydroPropFile keyword must be set if Lagevin Dynamics is used\n"); |
55 |
> |
painCave.severity = OOPSE_ERROR; |
56 |
> |
painCave.isFatal = 1; |
57 |
> |
simError(); |
58 |
|
} |
59 |
|
|
60 |
|
SimInfo::MoleculeIterator i; |
68 |
|
if (iter != hydroPropMap.end()) { |
69 |
|
hydroProps_.push_back(iter->second); |
70 |
|
} else { |
71 |
< |
//error |
71 |
> |
sprintf( painCave.errMsg, |
72 |
> |
"Can not find resistance tensor for atom [%s]\n", integrableObject->getType().c_str()); |
73 |
> |
painCave.severity = OOPSE_ERROR; |
74 |
> |
painCave.isFatal = 1; |
75 |
> |
simError(); |
76 |
|
} |
77 |
|
|
78 |
|
} |