Changeset 5fa1e86 for tests

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.

Location:

tests/regression

Files:

• Bond/Bondify/post/test.data (added)
• Bond/Bondify/pre/test.data (added)
• Bond/Bondify/testsuite-bond-bondify.at (added)
• Bond/testsuite-bond.at (modified) (1 diff)
• Makefile.am (modified) (1 diff)

tests/regression/Bond/testsuite-bond.at

@@ -33 +33 @@
 m4_include([Bond/SetDegree/testsuite-bond-set-degree_multiple.at])
 
+# bondify
+# m4_include(Bond/Bondify/testsuite-bond-bondify.at)

tests/regression/Makefile.am

@@ -81 +81 @@
         $(srcdir)/Bond/Add/testsuite-bond-add_multiple.at \
         $(srcdir)/Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at \
+        $(srcdir)/Bond/Bondify/testsuite-bond-bondify.at \
         $(srcdir)/Bond/Remove/testsuite-bond-remove.at \
         $(srcdir)/Bond/Remove/testsuite-bond-remove_multiple.at \