Changeset 4cd46b for src/Dynamics/BondVectors_impl.hpp

Timestamp:

Jul 20, 2017, 9:38:37 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

6d360a

Parents:

cc3964

git-author:

Frederik Heber <frederik.heber@…> (06/13/17 22:46:53)

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:38:37)

Message:

ForceAnnealing now uses BondVectors to optimize the structure from the perspective of the bond.

• we calculate the atomic force projected onto each bond (including weights because the bond vectors form a generating system not a basis).
• then we go through each bond and shift its leftatom and rightatom including its BFS neighbors by a PositionUpdate.
• FIX: ForceAnnealing's NextStep was confusingly named.

(No files)