| 85 |
|
// add it to the map: |
| 86 |
|
AtomTypeProperties atp = atomType->getATP(); |
| 87 |
|
|
| 88 |
< |
pair<map<int,ShapeAtomType*>::iterator, bool> ret; |
| 89 |
< |
ret = shapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, atomType)); |
| 90 |
< |
if (ret.second == false) { |
| 91 |
< |
sprintf( painCave.errmsg, |
| 92 |
< |
"SHAPES already had a previous entry with ident %d\n", |
| 93 |
< |
atp.ident); |
| 94 |
< |
painCave.severity = OPENMD_INFO; |
| 95 |
< |
painCave.isFatal = 0; |
| 96 |
< |
simError(); |
| 97 |
< |
} |
| 98 |
< |
|
| 99 |
< |
ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, sAtomType) ); |
| 100 |
< |
|
| 101 |
< |
} else if (atomType->isLennardJones()) { |
| 102 |
< |
d1 = getLJSigma(atomType) / sqrt(2.0); |
| 103 |
< |
e1 = getLJEpsilon(atomType); |
| 88 |
> |
if (atomType->isShape() ) { |
| 89 |
> |
pair<map<int,ShapeAtomType*>::iterator, bool> ret; |
| 90 |
> |
ret = ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, atomType)); |
| 91 |
> |
if (ret.second == false) { |
| 92 |
> |
sprintf( painCave.errMsg, |
| 93 |
> |
"SHAPES already had a previous entry with ident %d\n", |
| 94 |
> |
atp.ident); |
| 95 |
> |
painCave.severity = OPENMD_INFO; |
| 96 |
> |
painCave.isFatal = 0; |
| 97 |
> |
simError(); |
| 98 |
> |
} |
| 99 |
> |
|
| 100 |
> |
ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, static_cast<ShapeAtomType*>(atomType)) ); |
| 101 |
> |
|
| 102 |
> |
} else if (atomType->isLennardJones()) { |
| 103 |
> |
RealType d1 = getLJSigma(atomType) / sqrt(2.0); |
| 104 |
> |
RealType e1 = getLJEpsilon(atomType); |
| 105 |
|
} else { |
| 106 |
|
sprintf( painCave.errMsg, |
| 107 |
|
"SHAPES::addType was passed an atomType (%s) that does not\n" |
