Changeset 999eaf for tests/regression/Fragmentation

Timestamp:

Apr 28, 2021, 10:02:49 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

6b7765

Parents:

5aa337

git-author:

Frederik Heber <frederik.heber@…> (04/18/21 08:23:36)

git-committer:

Frederik Heber <frederik.heber@…> (04/28/21 22:02:49)

Message:

Added EvaluateStabilityAction to estimate a molecule's stability.

• removes every bond and checks the energies of the products against the educt equipped with enough hydrogen molecules to compensate for the cut bond times its degree.
• outputs a CSV file with entries per bond.
• extended HomologyGraph to allow direct use of AtomIdSet, i.e. atomic ids coming from a selection in the World or from the molecule.
• DOCU: Added subsection on this action to section homology.
• TEST: Added regression test case.

Location:

tests/regression/Fragmentation

Files:

• EvaluateStability/pre/C3H8.data (added)
• EvaluateStability/pre/homology-6-31G.dat (added)
• EvaluateStability/testsuite-fragmentation-evaluate-stability.at (added)
• testsuite-fragmentation.at (modified) (1 diff)

tests/regression/Fragmentation/testsuite-fragmentation.at

@@ -39 +39 @@
 # parse/save state of FragmentationResultsContainer
 m4_include([Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at])
+
+# evaluate stability of a molecule from homology graphs
+m4_include([Fragmentation/EvaluateStability/testsuite-fragmentation-evaluate-stability.at])