Changeset 10b1ef for src/Actions/MoleculeAction/ForceAnnealingAction.cpp

Timestamp:

Nov 7, 2017, 7:34:56 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

03d40df

Parents:

38ac25

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (11/07/17 07:34:56)

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).

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (3 diffs)

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);