Changeset 55c494 for tests/regression/Potential/GeneratePotentials/pre

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/GeneratePotentials/pre

Files:

• water.pdb (added)
• water_homologies.dat (added)