Changeset 77d0cd for src/Makefile.am

Timestamp:

Apr 10, 2018, 6:43:30 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

6458e7

Parents:

d51e62

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:30)

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.
• Gradient is printed with magnitude.

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