Changeset 5fa1e86 for src/Actions/GlobalListOfActions.hpp

Timestamp:

Apr 23, 2021, 8:51:24 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

e70818

Parents:

51d384a

git-author:

Frederik Heber <frederik.heber@…> (10/07/20 22:21:33)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:51:24)

Message:

Added BondifyAction.

• this allows to add non-hydrogen bonds and is complementary to saturate bonds where hydrogens are added.
• we generate all possible candidate sets taken from non-hydrogen atoms in vicinity with hydrogens and pick one at random.
• DOCU: added to userguide.
• TEST: added regression test case.

File:

• src/Actions/GlobalListOfActions.hpp (modified) (1 diff)

src/Actions/GlobalListOfActions.hpp

@@ -31 +31 @@
   (AnalysisSurfaceCorrelation) \
   (AtomAdd) \
+  (AtomBondify) \
   (AtomChangeElement) \
   (AtomMirror) \