Changeset 4b2adf for src/Actions

Timestamp:

Jun 20, 2018, 8:20:43 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, StoppableMakroAction

Children:

70caa3

Parents:

e3ce0e

git-author:

Frederik Heber <frederik.heber@…> (12/03/17 17:31:16)

git-committer:

Frederik Heber <frederik.heber@…> (06/20/18 08:20:43)

Message:

ForceAnnealiing now returns bool to indicate stop condition for MakroAction.

• Introducing FORCE_THRESHOLD below which we always stop.
• modified (simplified) bond side picking criterion.
• added some explanations to annealWithBondgraph().

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"
@@ -120 +122 @@
   // 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< std::vector<AtomicInfo> > RedoInfo(2);