Changeset 40fe06

Timestamp:

Mar 24, 2017, 10:12:26 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

FitPartialCharges_GlobalError

Parents:

9afdef

git-author:

Frederik Heber <heber@…> (10/10/16 22:02:20)

git-committer:

Frederik Heber <heber@…> (03/24/17 10:12:26)

Message:

TODO: fit-partial-charges

• we have introduced fit-fragment-partial-charges because we needed the association to the nuclei indices in order to properly fit the charges. Otherwise we cannot bring like/same atoms together for averaging eventually. We may reactivate fit-partial-charges in a similar manner if we store the keyset extra with the fragment in the value of the HomologyContainer. This might also be a good idea for the empirical potentials, anyway. Then, the change would be in exactly the same way as it is for fragment-partial-charges, namely we no longer fit to graphs and average over all but we directly fit to keysets and then use these in the orthogonal summation.

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