Timestamp:
Aug 20, 2014, 1:06:16 PM (11 years ago)
Author:
Frederik Heber <heber@…>
Children:
f5fa48
Parents:
c8d2e7
git-author:
Frederik Heber <heber@…> (07/18/14 16:24:53)
git-committer:
Frederik Heber <heber@…> (08/20/14 13:06:16)
Message:

Added getAssociatedPoints().

  • the general problem with getRemainingPoints() for saturating fragments with dangling bonds is that we violate the "Saturation Consistency Principle": Common saturation hydrogens for a specific fragments must remain at the exact same position for all containing fragments.
  • only there do we ascertain that the eigenvalue is (due to the invariance of hydrogen to changes in its chemical neighborhood, valid to a good degree) actually removed by higher order fragments.
  • this function is the first step to calculate a "global" set of saturation positions per atom.
  • added also getIdentityAssociation() in case the association is trivial (i.e. in case of only bonds of degree 1).
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