Changeset a9908c

Timestamp:

Oct 9, 2016, 9:17:12 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges

Children:

da32f4

Parents:

9cf1e2

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();