Changes in src/Actions/FragmentationAction/StructuralOptimizationAction.cpp [553c54:cd5aa0]

File:

• src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) (4 diffs)

src/Actions/FragmentationAction/StructuralOptimizationAction.cpp

@@ -54 +54 @@
 
 // static instances
-ActionSequence FragmentationStructuralOptimizationAction::actions;
+ActionSequence FragmentationStructuralOptimizationAction::prototype_actions;
 bool FragmentationStructuralOptimizationAction::isPrepared = false;
 
@@ -62 +62 @@
   // present. If not, we still copy the position cleanly into a new step where then
   // forces are set according to summed fragmentary contributions. This is much cleaner.
-  actions.addAction(AR.getActionByName(std::string("destroy-adjacency")));
-  actions.addAction(AR.getActionByName(std::string("create-adjacency")));
-  actions.addAction(AR.getActionByName(std::string("update-molecules")));
-  actions.addAction(AR.getActionByName(std::string("fragment-molecule")));
-  actions.addAction(AR.getActionByName(std::string("fragment-automation")));
-  actions.addAction(AR.getActionByName(std::string("analyse-fragment-results")));
-  actions.addAction(AR.getActionByName(std::string("force-annealing")));
-  actions.addAction(AR.getActionByName(std::string("output")));
-  actions.addAction(AR.getActionByName(std::string("clear-fragment-results")));
+  prototype_actions.addAction(AR.getActionByName(std::string("destroy-adjacency")));
+  prototype_actions.addAction(AR.getActionByName(std::string("create-adjacency")));
+  prototype_actions.addAction(AR.getActionByName(std::string("correct-bonddegree")));
+  prototype_actions.addAction(AR.getActionByName(std::string("update-molecules")));
+  prototype_actions.addAction(AR.getActionByName(std::string("fragment-molecule")));
+  prototype_actions.addAction(AR.getActionByName(std::string("fragment-automation")));
+  prototype_actions.addAction(AR.getActionByName(std::string("analyse-fragment-results")));
+  prototype_actions.addAction(AR.getActionByName(std::string("force-annealing")));
+  prototype_actions.addAction(AR.getActionByName(std::string("output")));
+  prototype_actions.addAction(AR.getActionByName(std::string("clear-fragment-results")));
   isPrepared = true;
 }
@@ -77 +78 @@
 {
   // empty sequence
-  while (actions.removeLastAction() != NULL);
+  while (prototype_actions.removeLastAction() != NULL);
   isPrepared = false;
 }
@@ -106 +107 @@
 #endif
         removeAction(std::string("create-adjacency"));
+
+#ifndef NDEBUG
+    status &=
+#endif
+        removeAction(std::string("correct-bonddegree"));
 
 #ifndef NDEBUG