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root/OpenMD/branches/development/src/brains/MoleculeCreator.cpp
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Comparing branches/development/src/brains/MoleculeCreator.cpp (file contents):
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

# Line 67 | Line 67 | namespace OpenMD {
67                                              int stampId, int globalIndex,
68                                              LocalIndexManager* localIndexMan) {
69      Molecule* mol = new Molecule(stampId, globalIndex, molStamp->getName());
70 <    
70 >
71      //create atoms
72      Atom* atom;
73      AtomStamp* currentAtomStamp;
# Line 177 | Line 177 | namespace OpenMD {
177      createConstraintPair(mol);
178      createConstraintElem(mol);
179      
180 +    // Does this molecule stamp define a total constrained charge value?
181 +    // If so, let the created molecule know about it.
182 +
183 +    if (molStamp->haveConstrainedCharge() ) {
184 +      mol->setConstrainedCharge( molStamp->getConstrainedCharge() );
185 +    }
186 +
187      //the construction of this molecule is finished
188      mol->complete();
189      

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