Changeset 0b7036 for src/Potentials/EmpiricalPotential.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/EmpiricalPotential.hpp (modified) (2 diffs)

src/Potentials/EmpiricalPotential.hpp

@@ -16 +16 @@
 
 #include <vector>
+
+#include <boost/graph/adjacency_list.hpp>
 
 #include "FunctionApproximation/FunctionArgument.hpp"
@@ -82 +84 @@
 
 protected:
+  /** Provides the specific subgraph for this specific empirical potential.
+   *
+   * \return subgraph encoded as boost::graph's adjacency_list
+   */
+  virtual boost::adjacency_list<> getSubgraph() const=0;
+
   /** Default constructor for class EmpiricalPotential.
    *