Changeset 2bb3be for src/Actions/MoleculeAction/ForceAnnealingAction.cpp

Timestamp:

Apr 10, 2018, 6:43:11 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, Candidate_v1.7.0, Candidate_v1.7.1, 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, stable

Children:

12f16c

Parents:

866dec

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 20:50:05)

git-committer:

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

Message:

Removed DoOutput param from ForceAnnealing.

• TESTFIX: Modifying regression tests ForceAnnealing to current implementation state. This is because of DoOutput removal, i.e. optimization steps are kept now by default.
• TESTFIX: Marked regression test ForceAnnealing undo as XFAIL. The problem is that the additional is not removed at the moment.

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (1 diff)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -85 +85 @@
   }
 
-  // we always operate relative to current time step, except on single debug output
   size_t CurrentStep = WorldTime::getInstance().getTime();
-  if (params.DoOutput.get()) {
+  {
     // copy current time step to new one and and proceed on this one
     for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection();