Timestamp:
Apr 28, 2021, 10:02:49 PM (5 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, stable
Children:
e0e77e
Parents:
87c1cc
git-author:
Frederik Heber <frederik.heber@…> (04/17/21 09:41:33)
git-committer:
Frederik Heber <frederik.heber@…> (04/28/21 22:02:49)
Message:

SaturateAction may use outer shell information.

  • when considering the outer shell, then we look at both occupied and unoccupied orbitals. The ideal polygon will be created for the number of all orbitals, but only the unoccupied will be allowed to be taken by either present bonds or saturation hydrogens.
  • SphericalPointDistribution allows to occupy less than present points.
  • I have tested this manually by adding oxygen, saturation, adding carbon, saturating again, then turning oxygen into nitrogen and saturating. Results were always exactly as hoped for.
  • DOCU: Added note to action in userguide.
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