Changeset 6145577 for src/Atom/AtomicInfo.hpp

Timestamp:

Apr 10, 2018, 6:43:12 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, Candidate_v1.7.0, 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:

c87d6e

Parents:

8c6b68

git-author:

Frederik Heber <frederik.heber@…> (08/03/17 10:47:26)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:12)

Message:

FIX: ForceAnnealingAction's Undo is again working.

• AtomicInfo::setAtom() and SetAtomsFromAtomicInfo() now accept a time step. This allows to undo changes to the old state (where forces might have been passed to) and the current state (modified by time integration).
• TESTFIX: ForceAnnealing's undo test.conf was no longer valid since the additional time stepping is extracted (and the tests were changed already). I.e. the extra trajectory step is because of step-world-time and not because of force-annealing. Hence, it should not be undone here.

File:

• src/Atom/AtomicInfo.hpp (modified) (2 diffs)

src/Atom/AtomicInfo.hpp

@@ -20 +20 @@
 
 #include "Bond/BondInfo.hpp"
+#include "WorldTime.hpp"
 
 class atom;
@@ -31 +32 @@
 public:
   AtomicInfo();
-  AtomicInfo(const atom &_atom);
+  AtomicInfo(const atom &_atom, const unsigned int _step = WorldTime::getTime());
   AtomicInfo(const AtomicInfo &_atominfo);
   ~AtomicInfo();
 
-  bool setAtom(atom &_atom) const;
+  bool setAtom(atom &_atom, const unsigned int _step = WorldTime::getTime()) const;
   atomId_t getId() const;