Changes in src/Actions/FragmentationAction/StructuralOptimizationAction.cpp [e5f61ba:553c54]

File:

• src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/StructuralOptimizationAction.cpp ¶

@@ -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")));
@@ -91 +94 @@
         "FragmentationStructuralOptimizationAction::performCall() - output not found in ActionSequence.");
   }
+  // don't recreate bond graph if not desired
+  if (params.DontCreateGraphEachStep.get()) {
+#ifndef NDEBUG
+    bool status = true;
+    status &=
+#endif
+        removeAction(std::string("destroy-adjacency"));
+
+#ifndef NDEBUG
+    status &=
+#endif
+        removeAction(std::string("create-adjacency"));
+
+#ifndef NDEBUG
+    status &=
+#endif
+        removeAction(std::string("update-molecules"));
+    ASSERT( status,
+        "FragmentationStructuralOptimizationAction::performCall() - at least one graph action not found in ActionSequence.");
+  }
   // and call
   ActionState::ptr state(MakroAction::performCall());