Changeset 07d4b1 for src/Dynamics/BondVectors.hpp

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:

90050b

Parents:

f433ec

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 20:25:57)

git-committer:

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

Message:

BondVectors::getRemnant...() now requires atom's gradient.

• No more default anneal() without bondgraph, and can't store remnant gradient in force.

File:

• src/Dynamics/BondVectors.hpp (modified) (2 diffs)

src/Dynamics/BondVectors.hpp

@@ -129 +129 @@
    *
    * \param _walker atom to get BondVectors for
+   * \param _walkerGradient gradient of atom to get BondVectors for
    * \param _BondVectors precalculated bond vectors for given \a _walker
    * \param _weights weight per bond vector (as it is a frame, not a basis)
@@ -137 +138 @@
   Vector getRemnantGradientForAtomAtStep(
       const atom &_walker,
+      const Vector &_walkerGradient,
       const std::vector<Vector> _BondVectors,
       const BondVectors::weights_t &_weights,