Changeset 3607c3

Timestamp:

Mar 20, 2017, 3:03:17 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

FitPartialCharges_GlobalError, PartialCharges_OrthogonalSummation

Children:

cd24ba

Parents:

bb8b0a

git-author:

Frederik Heber <heber@…> (10/09/16 21:17:12)

git-committer:

Frederik Heber <heber@…> (03/20/17 15:03:17)

Message:

ForceAnnealingAction admonishes single selected atom.

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (1 diff)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -71 +71 @@
     return Action::failure;
   }
+  if (set.size() == (size_t)1) {
+    STATUS("ForceAnnealing on a single atom makes no sense due to net force correction.");
+    return Action::failure;
+  }
+
   // we always operate relative to current time step, except on single debug output
   size_t CurrentStep = WorldTime::getInstance().getTime();