Changeset 1050ac for src/Actions/MoleculeAction

Timestamp:

Jul 20, 2017, 9:38:38 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

8270be

Parents:

44441a

git-author:

Frederik Heber <frederik.heber@…> (06/27/17 21:02:47)

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:38:38)

Message:

Sorting given selected atoms by ids in ForceAnnealing.

File:

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

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -71 +71 @@
     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)
+  set.sortByIds();
+
+  // 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)));
+  }
+
   // we always operate relative to current time step, except on single debug output
   size_t CurrentStep = WorldTime::getInstance().getTime();
@@ -103 +117 @@
     else
       LOG(2, "File " << params.forcesfile.get() << " found and parsed.");
-  }
-
-  // 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)));
   }