Changeset c87d6e for src/Actions

Timestamp:

Apr 10, 2018, 6:43:12 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:

9bb8c8

Parents:

6145577

git-author:

Frederik Heber <frederik.heber@…> (11/04/17 10:00:15)

git-committer:

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

Message:

ForceAnnealingAction's Undo removes trajectory item if it was added.

• before Undo would not truly undo the change to the trajectory. Now, we additionally store the trajectory size and may recogniye thereby whether we added a step or not. Note that stepping the world time does not add to the trajectory, as it uses the last present map element closest to the current time step.
• TESTFIX: XFAIL removed from Undo as it is now working. Extended Undo test to cover both cases (ForceAnnealing added new step and did not add new step).

Location:

src/Actions/MoleculeAction

Files:

• ForceAnnealingAction.cpp (modified) (3 diffs)
• ForceAnnealingAction.def (modified) (1 diff)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -90 +90 @@
           iter != World::getInstance().endAtomSelection();
           ++iter)
-        UndoInfo[i].push_back(AtomicInfo(*(iter->second), CurrentStep-i));
+          UndoInfo[i].push_back(AtomicInfo(*(iter->second), CurrentStep-i));
     }
   }
+  std::vector<int> UndoTrajectorySize;
+  UndoTrajectorySize.reserve(set.size());
+  for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
+      iter != World::getInstance().endAtomSelection();
+      ++iter)
+    UndoTrajectorySize.push_back(iter->second->getTrajectorySize());
 
   // instantiate optimizer
@@ -129 +135 @@
 
   MoleculeForceAnnealingState *UndoState =
-    new MoleculeForceAnnealingState(UndoInfo, RedoInfo, params);
+    new MoleculeForceAnnealingState(UndoInfo, UndoTrajectorySize, RedoInfo, params);
 
   return ActionState::ptr(UndoState);
@@ -139 +145 @@
   const size_t CurrentStep = WorldTime::getInstance().getTime();
 
-  // set stored old state
-  for (int i=0;i<2;++i)
-    SetAtomsFromAtomicInfo(state->UndoInfo[i], CurrentStep-i);
+  // set stored old state and remove current one from trajectory if we set it
+  for (int i=0;i<2;++i) {
+    for(size_t j=0;j<state->UndoInfo[i].size();++j) {
+      const AtomicInfo &_atominfo = state->UndoInfo[i][j];
+      const atomId_t id = _atominfo.getId();
+      atom * const _atom = World::getInstance().getAtom(AtomById(id));
+      ASSERT( _atom != NULL,
+          "MoleCuilder::SetAtomsFromAtomicInfo() - cannot find atom with id "
+          +toString(id)+" in the world.");
+      if (state->UndoTrajectorySize[j] > CurrentStep-i)
+        _atominfo.setAtom( *_atom, CurrentStep-i );
+      else
+        _atom->removeSteps(state->UndoTrajectorySize[j], CurrentStep-i);
+    }
+  }
 
   return ActionState::ptr(_state);

src/Actions/MoleculeAction/ForceAnnealingAction.def

@@ -32 +32 @@
 (DummyValidator<bool>())
 
-#define statetypes (std::vector< std::vector<AtomicInfo> >)(std::vector< std::vector<AtomicInfo> >)
-#define statereferences (UndoInfo)(RedoInfo)
+#define statetypes (std::vector< std::vector<AtomicInfo> >)(std::vector<int>)(std::vector< std::vector<AtomicInfo> >)
+#define statereferences (UndoInfo)(UndoTrajectorySize)(RedoInfo)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS