Searched refs:IaoCharges (Results 1 – 1 of 1) sorted by relevance
387 IaoCharges = pOrb->MakeIaoCharges(); in FindOrbitalsOnSelectedAtoms() local394 if (iAt >= IaoCharges.size()) // not supposed to happen. in FindOrbitalsOnSelectedAtoms()396 if (IaoCharges[iAt] > ThrPrint) in FindOrbitalsOnSelectedAtoms()398 fChgOnSelected += IaoCharges[iAt]; in FindOrbitalsOnSelectedAtoms()