Changeset 216840 for src/Dynamics

Timestamp:

Apr 10, 2018, 6:43:11 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

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

Children:

866dec

Parents:

b2acca

git-author:

Frederik Heber <frederik.heber@…> (06/27/17 21:04:40)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:11)

Message:

ForceAnnealing accepts option deltat.

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -60 +60 @@
   ForceAnnealing(
       AtomSetMixin<T> &_atoms,
+      const double _Deltat,
       bool _IsAngstroem,
       const size_t _maxSteps,
       const int _max_distance,
       const double _damping_factor) :
-    AtomicForceManipulator<T>(_atoms, 1., _IsAngstroem),
+    AtomicForceManipulator<T>(_atoms, _Deltat, _IsAngstroem),
     maxSteps(_maxSteps),
     max_distance(_max_distance),
     damping_factor(_damping_factor)
   {}
+
   /** Destructor of class ForceAnnealing.
    *
@@ -110 +112 @@
         anneal(_CurrentTimeStep, _offset, maxComponents);
     }
-
 
     LOG(1, "STATUS: Largest remaining force components at step #"