24.11.09, 12:02, “Geoffrey Hutchison” :
I thought about it. I simply create a static global Atom in labelengine.cpp and set some arbitrary values for formalCharge, partialCharge, residue, etc
But in atom.h is written “All atoms must be owned by a Molecule”
I don’t think that’s a big deal for what you want. I think it’ll work.
I can’t set residue, index and Id for dummy atom, because respective methods are protected. But I think that creation of dummy molecule will make code too sophisticated.
Maybe make constructor of label engine a friend of Atom?
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Regards,
Konstantin