Changeset 55c494 for src

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

Files:

• Actions/GlobalListOfActions.hpp (modified) (1 diff)
• Actions/Makefile.am (modified) (3 diffs)
• Actions/PotentialAction/GeneratePotentialsAction.cpp (added)
• Actions/PotentialAction/GeneratePotentialsAction.def (added)
• Actions/PotentialAction/GeneratePotentialsAction.hpp (added)
• Potentials/PotentialFactory.cpp (modified) (1 diff)
• Potentials/PotentialFactory.hpp (modified) (1 diff)

src/Actions/GlobalListOfActions.hpp

@@ -106 +106 @@
   (MoleculeVerletIntegration) \
   (PotentialFitPartialCharges) \
+  (PotentialGeneratePotentials) \
   (PotentialParseAtomFragments) \
   (PotentialParseHomologies) \

src/Actions/Makefile.am

@@ -427 +427 @@
 POTENTIALACTIONSOURCE = \
   Actions/PotentialAction/FitPartialChargesAction.cpp \
+  Actions/PotentialAction/GeneratePotentialsAction.cpp \
   Actions/PotentialAction/ParseAtomFragmentsAction.cpp \
   Actions/PotentialAction/ParseHomologiesAction.cpp \
@@ -437 +438 @@
 POTENTIALACTIONHEADER = \
   Actions/PotentialAction/FitPartialChargesAction.hpp \
+  Actions/PotentialAction/GeneratePotentialsAction.hpp \
   Actions/PotentialAction/ParseAtomFragmentsAction.hpp \
   Actions/PotentialAction/ParseHomologiesAction.hpp \
@@ -447 +449 @@
 POTENTIALACTIONDEFS = \
   Actions/PotentialAction/FitPartialChargesAction.def  \
+  Actions/PotentialAction/GeneratePotentialsAction.def \
   Actions/PotentialAction/ParseAtomFragmentsAction.def \
   Actions/PotentialAction/ParseHomologiesAction.def \

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.
    *