Changeset 38ac25 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:

10b1ef

Parents:

0f9726

git-author:

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

git-committer:

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

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• TESTFIX: ForceAnnealing's undo test.conf was no longer valid since the additional time stepping is extracted (and the tests were changed already).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/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (6 diffs)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -71 +71 @@
     return Action::failure;
   }
+
+  size_t CurrentStep = WorldTime::getInstance().getTime();
+  if (CurrentStep == 0) {
+    ELOG(1, "WorldTime must be at least at step 1 already, use step-world-time if necessary.");
+    return Action::failure;
+  }
+
   // first, we need to sort the mixin according to their ids (as selected atoms are sorted
   // according to their arbitrary address in memory)
@@ -76 +83 @@
 
   // create undo state for all selected atoms (undo info)
-  std::vector<AtomicInfo> UndoInfo;
-  UndoInfo.reserve(set.size());
-  {
-    for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
-        iter != World::getInstance().endAtomSelection();
-        ++iter)
-      UndoInfo.push_back(AtomicInfo(*(iter->second)));
+  std::vector< std::vector<AtomicInfo> > UndoInfo(2);
+  for (int i=0;i<2;++i) {
+    UndoInfo[i].reserve(set.size());
+    {
+      for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
+          iter != World::getInstance().endAtomSelection();
+          ++iter)
+        UndoInfo[i].push_back(AtomicInfo(*(iter->second), CurrentStep-i));
+    }
   }
 
@@ -93 +102 @@
       params.MaxDistance.get(),
       params.DampingFactor.get());
-  size_t CurrentStep = WorldTime::getInstance().getTime();
-  if (CurrentStep == 0) {
-    ELOG(1, "WorldTime must be at least at step 1 already, use step-world-time if necessary.");
-    return Action::failure;
-  }
 
   // parse forces into last step (assuming we stepped on already)
@@ -113 +117 @@
   STATUS("Successfully optimized structure by one step.");
 
-  std::vector<AtomicInfo> RedoInfo;
-  RedoInfo.reserve(set.size());
-  {
-    for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
-        iter != World::getInstance().endAtomSelection();
-        ++iter)
-      RedoInfo.push_back(AtomicInfo(*(iter->second)));
+  std::vector< std::vector<AtomicInfo> > RedoInfo(2);
+  for (int i=0;i<2;++i) {
+    RedoInfo[i].reserve(set.size());
+    {
+      for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
+          iter != World::getInstance().endAtomSelection();
+          ++iter)
+        RedoInfo[i].push_back(AtomicInfo(*(iter->second), CurrentStep-i));
+    }
   }
+
   MoleculeForceAnnealingState *UndoState =
     new MoleculeForceAnnealingState(UndoInfo, RedoInfo, params);
@@ -130 +137 @@
   MoleculeForceAnnealingState *state =
       assert_cast<MoleculeForceAnnealingState*>(_state.get());
+  const size_t CurrentStep = WorldTime::getInstance().getTime();
 
   // set stored old state
-  SetAtomsFromAtomicInfo(state->UndoInfo);
+  for (int i=0;i<2;++i)
+    SetAtomsFromAtomicInfo(state->UndoInfo[i], CurrentStep-i);
 
   return ActionState::ptr(_state);
@@ -140 +149 @@
   MoleculeForceAnnealingState *state =
       assert_cast<MoleculeForceAnnealingState*>(_state.get());
+  const size_t CurrentStep = WorldTime::getInstance().getTime();
 
   // set stored new state
-  SetAtomsFromAtomicInfo(state->RedoInfo);
+  for (int i=0;i<2;++i)
+    SetAtomsFromAtomicInfo(state->RedoInfo[i], CurrentStep-i);
 
   return ActionState::ptr(_state);