Changeset 55c494 for src/Potentials

Timestamp:

May 19, 2021, 7:06:29 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

b3bd7d

Parents:

15fc6a

git-author:

Frederik Heber <frederik.heber@…> (05/14/21 09:52:02)

git-committer:

Frederik Heber <frederik.heber@…> (05/19/21 19:06:29)

Message:

Added GeneratePotentialsAction.

• this generates all potential combinations for a given fragment.
• exposed PotentialFactory::getDefaultInstance() for constant instance to be able to gather more information about the potential such as the binding model.
• DOCU: Added documentation.
• TEST: Added regression test case.

Location:

src/Potentials

Files:

• PotentialFactory.cpp (modified) (1 diff)
• PotentialFactory.hpp (modified) (1 diff)

src/Potentials/PotentialFactory.cpp

@@ -172 +172 @@
 }
 
+EmpiricalPotential const * const PotentialFactory::getDefaultPotential(const enum PotentialTypes &_type) const {
+  return const_cast<EmpiricalPotential const * const>(getDefaultPotential(getNameForType(_type)));
+}
+
+
 CONSTRUCT_SINGLETON(PotentialFactory)

src/Potentials/PotentialFactory.hpp

@@ -44 +44 @@
 public:
 
+  /** Returns a default potential to which only we have access.
+   *
+   */
+  EmpiricalPotential const * const getDefaultPotential(const enum PotentialTypes &_type) const;
+
+
   /** Creates an instance of the requested potential.
    *