Changeset 0b7036 for src/Potentials/Specifics/PairPotential_LennardJones.cpp

Timestamp:

Oct 3, 2016, 11:13:52 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPotential_needs_atomicnumbers

Children:

11bab4

Parents:

be20db

git-author:

Frederik Heber <heber@…> (10/03/16 11:13:49)

git-committer:

Frederik Heber <heber@…> (10/03/16 11:13:52)

Message:

Added getSubgraph() to all EmpiricalPotentials.

• this encodes the specific bonding structure which this potential represents and which allows finding all(!) subgraphs within the fragment graph in the correct manner.

File:

• src/Potentials/Specifics/PairPotential_LennardJones.cpp (modified) (1 diff)

src/Potentials/Specifics/PairPotential_LennardJones.cpp

@@ -227 +227 @@
 }
 
+boost::adjacency_list<>
+PairPotential_LennardJones::getSubgraph() const
+{
+  return boost::adjacency_list<> (1);
+}
+