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* @file MoleculeCreator.cpp |
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* @author tlin |
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* @date 11/04/2004 |
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– |
* @time 13:44am |
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* @version 1.0 |
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*/ |
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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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< |
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> |
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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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+ |
// 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->haveConstrainTotalCharge() ) { |
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mol->setConstrainTotalCharge( molStamp->getConstrainTotalCharge() ); |
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} |
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+ |
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//the construction of this molecule is finished |
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mol->complete(); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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< |
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> |
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//below code still have some kind of hard-coding smell |
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if (atomType->isDirectional()){ |
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+ |
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DirectionalAtom* dAtom; |
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dAtom = new DirectionalAtom(atomType); |
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atom = dAtom; |
