Class OrbitalEnergyComparator
Comparator object for Orbitals. Ranks orbital energy.
Depending on how initialized, it will either rank for occupied
orbitals such that the maximum rated one should be the highest occupied
molecular orbital (HOMO). Otherwise, it will rank for unoccupied orbitals
such that the minimum should be the lowest unoccupied molecular orbital
(LUMO). Note that this requires a special interpretation of LUMO. Sigma
orbitals will be ranked as having more energy than a pi orbital when
doing an "unoccupied" ranking. But then, sigma and pi orbitals
aren't even unoccupied, so what this really means, is that the
complementary sigma* anti-bonding orbital is higher in energy than the
pi* anti-bonding orbital.
Note that this checks the orbital bonds and neighbor atoms, so
explicit hydrogens must be used to avoid null reference errors.
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__init__(self,
occupied)
Initialization constructor, we must know whether to rank occupied
or unoccupied orbitals. |
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orb1,
orb2) |
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occupied = <CHEM.DB.rdb.search.NameRxnPatternMatchingModel.Sea...
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