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Changeset 999eaf for tests/regression

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

Files:

r5aa337	r999eaf
39	39	# parse/save state of FragmentationResultsContainer
40	40	m4_include([Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at])
	41
	42	# evaluate stability of a molecule from homology graphs
	43	m4_include([Fragmentation/EvaluateStability/testsuite-fragmentation-evaluate-stability.at])

r5aa337	r999eaf
124	124	$(srcdir)/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at \
125	125	$(srcdir)/Fragmentation/DiffFragmentResultContainer/testsuite-fragmentation-difffragmenresultcontainer.at \
	126	$(srcdir)/Fragmentation/EvaluateStability/testsuite-fragmentation-evaluate-stability.at \
126	127	$(srcdir)/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at \
127	128	$(srcdir)/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \

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