Changeset 6458e7

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:

be729b

Parents:

77d0cd

git-author:

Frederik Heber <frederik.heber@…> (06/20/17 20:26:12)

git-committer:

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

Message:

ForceAnnealing can now be used either atom- or bond-centered.

• atom is old annealing method, bond graph is new annealing method where the bond neighborhood is shifted as well to anneal to force projected onto the BondVector.
• In the first step we always use atom-centered annealing where we use the given deltat step width. Afterwards Barzilai-Borwein may then proceed.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (3 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -125 +125 @@
     }
 
+
     LOG(1, "STATUS: Largest remaining force components at step #"
         << currentStep << " are " << maxComponents);
@@ -219 +220 @@
    *
    *
-   * \param CurrentTimeStep current time step (i.e. t where \f$ t + \Delta t \f$ is in the sense of the velocity verlet)
+   * \param CurrentTimeStep current time step (i.e. \f$ t + \Delta t \f$ in the sense of the velocity verlet)
    * \param offset offset in matrix file to the first force component
    * \param maxComponents to be filled with maximum force component over all atoms
@@ -538 +539 @@
           walker->getPositionAtStep(CurrentTimeStep-1>=0 ? CurrentTimeStep - 1 : 0)
           + update);
+      walker->setAtomicVelocity(update);
 //      walker->setAtomicForce( RemnantGradient_per_atom[walker->getId()] );
     }