Changeset 0b7036 for src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

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/ManyBodyPotential_Tersoff.hpp (modified) (1 diff)

src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

@@ -213 +213 @@
   { triplefunction = _triplefunction;  }
 
+protected:
+  /** Provides the specific subgraph for this specific empirical potential.
+   *
+   * \return subgraph encoded as boost::graph's adjacency_list
+   */
+  boost::adjacency_list<> getSubgraph() const;
+
 private:
   /** This function represents the cutoff \f$ f_C \f$.