| 55 |
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#include "brains/MoleculeCreator.hpp" |
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#include "primitives/GhostBend.hpp" |
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#include "primitives/GhostTorsion.hpp" |
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< |
#include "types/DirectionalAtomType.hpp" |
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> |
#include "types/AtomType.hpp" |
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#include "types/FixedBondType.hpp" |
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#include "utils/simError.h" |
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#include "utils/StringUtils.hpp" |
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int stampId, int globalIndex, |
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LocalIndexManager* localIndexMan) { |
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Molecule* mol = new Molecule(stampId, globalIndex, molStamp->getName()); |
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< |
|
| 70 |
> |
|
| 71 |
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//create atoms |
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Atom* atom; |
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AtomStamp* currentAtomStamp; |
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createConstraintPair(mol); |
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createConstraintElem(mol); |
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|
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+ |
// Does this molecule stamp define a total constrained charge value? |
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+ |
// If so, let the created molecule know about it. |
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+ |
|
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+ |
if (molStamp->haveConstrainedCharge() ) { |
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+ |
mol->setConstrainedCharge( molStamp->getConstrainedCharge() ); |
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+ |
} |
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+ |
|
| 187 |
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//the construction of this molecule is finished |
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mol->complete(); |
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|
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|
|
| 210 |
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//below code still have some kind of hard-coding smell |
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if (atomType->isDirectional()){ |
| 212 |
< |
|
| 213 |
< |
DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
| 207 |
< |
|
| 208 |
< |
if (dAtomType == NULL) { |
| 209 |
< |
sprintf(painCave.errMsg, "Can not cast AtomType to DirectionalAtomType"); |
| 210 |
< |
|
| 211 |
< |
painCave.isFatal = 1; |
| 212 |
< |
simError(); |
| 213 |
< |
} |
| 214 |
< |
|
| 215 |
< |
DirectionalAtom* dAtom; |
| 216 |
< |
dAtom = new DirectionalAtom(dAtomType); |
| 212 |
> |
DirectionalAtom* dAtom; |
| 213 |
> |
dAtom = new DirectionalAtom(atomType); |
| 214 |
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atom = dAtom; |
| 215 |
|
} |
| 216 |
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else{ |
