Changeset 1e4f0a for src/Actions/MoleculeAction/ForceAnnealingAction.cpp

Timestamp:

Sep 13, 2017, 5:20:45 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Children:

1db3520

Parents:

15acdb

Message:

ForceAnnealing returns whether to stop and ForceAnnealingAction stops MakroAction if inside such.

• this is done by setting the MakroAction's loop variable to the current step which is now accessible.
• ForceAnnealing currently has a fixed value of 1e-8 when the force components are below to stop annealing.

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (2 diffs)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -35 +35 @@
 //#include "CodePatterns/MemDebug.hpp"
 
+#include "Actions/ActionExceptions.hpp"
+#include "Actions/MakroAction.hpp"
 #include "Actions/UndoRedoHelpers.hpp"
 #include "Atom/atom.hpp"
@@ -126 +128 @@
   // perform optimization step
   LOG(1, "Structural optimization.");
-  optimizer(CurrentStep, 1, params.UseBondGraph.get());
+  const bool StopStatus = optimizer(CurrentStep, 1, params.UseBondGraph.get());
   STATUS("Successfully optimized structure by one step.");
+
+  if (StopStatus && ActionQueue::getInstance().isMakroAction()) {
+    // send stop signal if we are taking part in MakroAction
+    MakroAction * const makroaction =
+        dynamic_cast<MakroAction *>(
+            const_cast<Action *>(
+                &ActionQueue::getInstance().getCurrentAction()));
+    if (makroaction != NULL) {
+      makroaction->setLoop(makroaction->getStep());
+    } else {
+      ELOG(2, "ActionQueue said we are inside process, but current Action is not a process?");
+      // do nothing
+    }
+  }
 
   std::vector<AtomicInfo> RedoInfo;