Changeset 55c494 for tests/regression/Potential

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:

tests/regression/Potential

Files:

• GeneratePotentials/post/water.potentials (added)
• GeneratePotentials/pre/water.pdb (added)
• GeneratePotentials/pre/water_homologies.dat (added)
• GeneratePotentials/testsuite-potential-generate-potentials.at (added)
• testsuite-potential.at (modified) (2 diffs)

tests/regression/Potential/testsuite-potential.at

@@ -2 +2 @@
 #    MoleCuilder - creates and alters molecular systems
 #    Copyright (C) 2008-2012 University of Bonn
-#    Copyright (C) 2013 Frederik Heber
+#    Copyright (C) 2013-2021 Frederik Heber
 #
 #    This program is free software: you can redistribute it and/or modify
@@ -30 +30 @@
 # fitting particle charges to fragment results
 m4_include([Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at])
+
+# generating potentials to a fragment
+m4_include([Potential/GeneratePotentials/testsuite-potential-generate-potentials.at])