Changeset dce5a3 for tests/regression/Fragmentation

Timestamp:

Dec 21, 2025, 9:50:22 PM (3 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.1, stable

Children:

bc58f2

Parents:

44d5d9

git-author:

Frederik Heber <frederik.heber@…> (11/20/25 18:02:16)

git-committer:

Frederik Heber <frederik.heber@…> (12/21/25 21:50:22)

Message:

Adds AddSelectedAtomsAsFragmentAction.

• this action allows calculating the energy of an entire molecule without relying on BOSSANOVA/fragmentation. This allows to compute small molecules which are not saturated other well-captured by the fragmentation scheme.
• DOC: Adds entry in userguide.
• TEST: Adds regresssion test case.

Location:

tests/regression/Fragmentation

Files:

• AddSelectedAtomsAsFragment/pre/benzene.pdb (added)
• AddSelectedAtomsAsFragment/pre/test.conf (added)
• AddSelectedAtomsAsFragment/testsuite-fragmentation-add-selected-atoms-as-fragment.at (added)
• testsuite-fragmentation.at (modified) (1 diff)

tests/regression/Fragmentation/testsuite-fragmentation.at

@@ -22 +22 @@
 m4_include([Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at])
 
+# check adding set of atoms
+m4_include([Fragmentation/AddSelectedAtomsAsFragment/testsuite-fragmentation-add-selected-atoms-as-fragment.at])
+
 # check analysis
 m4_include([Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at])