#
# ChangeLog for tests/Fragmentations
#
# Generated by Trac 1.6
# Oct 18, 2025, 12:08:29 PM

Thu, 20 Oct 2011 08:20:53 GMT Frederik Heber <heber@…> [6a5108]
	* tests/Fragmentations/testsuite.at (modified)

	FIX: Header name of Fragmentations test was wrong.


Wed, 05 Oct 2011 09:16:04 GMT Frederik Heber <heber@…> [740d40]
	* configure.ac (modified)
	* tests/Fragmentations/1_2-dimethoxyethane.test (deleted)
	* tests/Fragmentations/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved)
	* tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at (added)
	* tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at (added)
	* tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at (added)
	* tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at (added)
	* tests/Fragmentations/1_2-dimethylbenzene.test (deleted)
	* tests/Fragmentations/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (moved)
	* tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at (added)
	* tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at (added)
	* tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at (added)
	* tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at (added)
	* tests/Fragmentations/2-methylcyclohexanone.test (deleted)
	* tests/Fragmentations/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (moved)
	* tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at (added)
	* tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at (added)
	* tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at (added)
	* tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at (added)
	* tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order5.at (added)
	* tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order6.at (added)
	* tests/Fragmentations/Makefile.am (modified)
	* tests/Fragmentations/N_N-dimethylacetamide.test (deleted)
	* tests/Fragmentations/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved)
	* tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at (added)
	* tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at (added)
	* tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at (added)
	* tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at (added)
	* tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at (added)
	* tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at (added)
	* tests/Fragmentations/atlocal.in (added)
	* tests/Fragmentations/benzene.test (deleted)
	* tests/Fragmentations/benzene/pre/benzene.xyz (moved)
	* tests/Fragmentations/benzene/testsuite-benzene-order1.at (added)
	* tests/Fragmentations/benzene/testsuite-benzene-order2.at (added)
	* tests/Fragmentations/benzene/testsuite-benzene-order3.at (added)
	* tests/Fragmentations/benzene/testsuite-benzene-order4.at (added)
	* tests/Fragmentations/benzene/testsuite-benzene-order5.at (added)
	* tests/Fragmentations/benzene/testsuite-benzene-order6.at (added)
	* tests/Fragmentations/cholesterol.test (deleted)
	* tests/Fragmentations/cholesterol/pre/cholesterol.xyz (moved)
	* tests/Fragmentations/cholesterol/testsuite-cholesterol-order1.at (added)
	* tests/Fragmentations/cholesterol/testsuite-cholesterol-order2.at (added)
	* tests/Fragmentations/cholesterol/testsuite-cholesterol-order3.at (added)
	* tests/Fragmentations/cholesterol/testsuite-cholesterol-order4.at (added)
	* tests/Fragmentations/cholesterol/testsuite-cholesterol-order5.at (added)
	* tests/Fragmentations/cholesterol/testsuite-cholesterol-order6.at (added)
	* tests/Fragmentations/cycloheptane.test (deleted)
	* tests/Fragmentations/cycloheptane/pre/cycloheptane.xyz (moved)
	* tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order1.at (added)
	* tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order2.at (added)
	* tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order3.at (added)
	* tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order4.at (added)
	* tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order5.at (added)
	* tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order6.at (added)
	* tests/Fragmentations/defs.in (deleted)
	* tests/Fragmentations/dimethyl_bromomalonate.test (deleted)
	* tests/Fragmentations/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved)
	* tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at (added)
	* tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at (added)
	* tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at (added)
	* tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at (added)
	* tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at (added)
	* tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at (added)
	* tests/Fragmentations/glucose.test (deleted)
	* tests/Fragmentations/glucose/pre/glucose.xyz (moved)
	* tests/Fragmentations/glucose/testsuite-glucose-order1.at (added)
	* tests/Fragmentations/glucose/testsuite-glucose-order2.at (added)
	* tests/Fragmentations/glucose/testsuite-glucose-order3.at (added)
	* tests/Fragmentations/glucose/testsuite-glucose-order4.at (added)
	* tests/Fragmentations/glucose/testsuite-glucose-order5.at (added)
	* tests/Fragmentations/glucose/testsuite-glucose-order6.at (added)
	* tests/Fragmentations/heptan.test (deleted)
	* tests/Fragmentations/heptan/pre/heptan.xyz (moved)
	* tests/Fragmentations/heptan/testsuite-heptan-order1.at (added)
	* tests/Fragmentations/heptan/testsuite-heptan-order2.at (added)
	* tests/Fragmentations/heptan/testsuite-heptan-order3.at (added)
	* tests/Fragmentations/heptan/testsuite-heptan-order4.at (added)
	* tests/Fragmentations/heptan/testsuite-heptan-order5.at (added)
	* tests/Fragmentations/heptan/testsuite-heptan-order6.at (added)
	* tests/Fragmentations/isoleucine.test (deleted)
	* tests/Fragmentations/isoleucine/pre/isoleucine.xyz (moved)
	* tests/Fragmentations/isoleucine/testsuite-isoleucine-order1.at (added)
	* tests/Fragmentations/isoleucine/testsuite-isoleucine-order2.at (added)
	* tests/Fragmentations/isoleucine/testsuite-isoleucine-order3.at (added)
	* tests/Fragmentations/isoleucine/testsuite-isoleucine-order4.at (added)
	* tests/Fragmentations/isoleucine/testsuite-isoleucine-order5.at (added)
	* tests/Fragmentations/isoleucine/testsuite-isoleucine-order6.at (added)
	* tests/Fragmentations/molecuilder.in (added)
	* tests/Fragmentations/neohexane.test (deleted)
	* tests/Fragmentations/neohexane/pre/neohexane.xyz (moved)
	* tests/Fragmentations/neohexane/testsuite-neohexane-order1.at (added)
	* tests/Fragmentations/neohexane/testsuite-neohexane-order2.at (added)
	* tests/Fragmentations/neohexane/testsuite-neohexane-order3.at (added)
	* tests/Fragmentations/neohexane/testsuite-neohexane-order4.at (added)
	* tests/Fragmentations/neohexane/testsuite-neohexane-order5.at (added)
	* tests/Fragmentations/neohexane/testsuite-neohexane-order6.at (added)
	* tests/Fragmentations/proline.test (deleted)
	* tests/Fragmentations/proline/pre/proline.xyz (moved)
	* tests/Fragmentations/proline/testsuite-proline-order1.at (added)
	* tests/Fragmentations/proline/testsuite-proline-order2.at (added)
	* tests/Fragmentations/proline/testsuite-proline-order3.at (added)
	* tests/Fragmentations/proline/testsuite-proline-order4.at (added)
	* tests/Fragmentations/proline/testsuite-proline-order5.at (added)
	* tests/Fragmentations/proline/testsuite-proline-order6.at (added)
	* tests/Fragmentations/putrescine.test (deleted)
	* tests/Fragmentations/putrescine/pre/putrescine.xyz (moved)
	* tests/Fragmentations/putrescine/testsuite-putrescine-order1.at (added)
	* tests/Fragmentations/putrescine/testsuite-putrescine-order2.at (added)
	* tests/Fragmentations/putrescine/testsuite-putrescine-order3.at (added)
	* tests/Fragmentations/putrescine/testsuite-putrescine-order4.at (added)
	* tests/Fragmentations/putrescine/testsuite-putrescine-order5.at (added)
	* tests/Fragmentations/putrescine/testsuite-putrescine-order6.at (added)
	* tests/Fragmentations/tartaric_acid.test (deleted)
	* tests/Fragmentations/tartaric_acid/pre/tartaric_acid.xyz (moved)
	* tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order1.at (added)
	* tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order2.at (added)
	* tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order3.at (added)
	* tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order4.at (added)
	* tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order5.at (added)
	* tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order6.at (added)
	* tests/Fragmentations/testsuite.at (added)

	Rewrote tests/Fragmentations with autotest test driver.


Fri, 30 Sep 2011 08:19:37 GMT Frederik Heber <heber@…> [aba610]
	* tests/Fragmentations/Makefile.am (modified)
	* tests/Tesselations/Makefile.am (modified)

	FIX: EXTRA_DIST in tests/Tesselations and tests/Fragmentations lacked ...


Wed, 02 Mar 2011 21:53:08 GMT Frederik Heber <heber@…> [49c059]
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified)
	* src/Graph/DepthFirstSearchAnalysis.cpp (added)
	* src/Graph/DepthFirstSearchAnalysis.hpp (added)
	* src/Graph/Makefile.am (modified)
	* src/molecule.hpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* tests/Fragmentations/defs.in (modified)
	* tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified)
	* tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified)
	* tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified)
	* tests/regression/Selection/Molecules/MoleculeById/post/id4_missing.xyz (moved)
	* tests/regression/Selection/Molecules/MoleculeById/post/water_id4.xyz (moved)
	* tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at (modified)
	* tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at (modified)

	Moved DepthFirstSearchAnalysis into functor in Graph/.

	Smaller ...


Tue, 01 Mar 2011 12:49:28 GMT Frederik Heber <heber@…> [3738f0]
	* src/Actions/FragmentationAction/CreateAdjacencyAction.cpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/AtomSet.hpp (modified)
	* src/bondgraph.cpp (modified)
	* src/bondgraph.hpp (modified)
	* src/linkedcell.cpp (modified)
	* src/linkedcell.hpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/unittests/AnalysisBondsUnitTest.cpp (modified)
	* src/unittests/BondGraphUnitTest.cpp (modified)
	* src/unittests/CountBondsUnitTest.cpp (modified)
	* tests/Fragmentations/defs.in (modified)
	* tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified)
	* tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified)
	* tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified)
	* tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified)

	Moved molecule::CreateAdjacencyList over to class BondGraph.

	to ...


Fri, 04 Feb 2011 18:56:38 GMT Frederik Heber <heber@…> [15f6e9]
	* tests/Fragmentations/1_2-dimethoxyethane.test (modified)
	* tests/Fragmentations/1_2-dimethylbenzene.test (modified)
	* tests/Fragmentations/2-methylcyclohexanone.test (modified)
	* tests/Fragmentations/N_N-dimethylacetamide.test (modified)
	* tests/Fragmentations/benzene.test (modified)
	* tests/Fragmentations/cholesterol.test (modified)
	* tests/Fragmentations/cycloheptane.test (modified)
	* tests/Fragmentations/dimethyl_bromomalonate.test (modified)
	* tests/Fragmentations/glucose.test (modified)
	* tests/Fragmentations/heptan.test (modified)
	* tests/Fragmentations/isoleucine.test (modified)
	* tests/Fragmentations/neohexane.test (modified)
	* tests/Fragmentations/proline.test (modified)
	* tests/Fragmentations/putrescine.test (modified)
	* tests/Fragmentations/tartaric_acid.test (modified)

	Extended Fragmentations tests by check for number of fragments per ...


Fri, 04 Feb 2011 18:56:38 GMT Frederik Heber <heber@…> [038713]
	* configure.ac (modified)
	* tests/Fragmentations/1_2-dimethoxyethane.test (added)
	* tests/Fragmentations/1_2-dimethoxyethane/1_2-dimethoxyethane.xyz (added)
	* tests/Fragmentations/1_2-dimethylbenzene.test (added)
	* tests/Fragmentations/1_2-dimethylbenzene/1_2-dimethylbenzene.xyz (added)
	* tests/Fragmentations/2-methylcyclohexanone.test (added)
	* tests/Fragmentations/2-methylcyclohexanone/2-methylcyclohexanone.xyz (added)
	* tests/Fragmentations/Makefile.am (added)
	* tests/Fragmentations/N_N-dimethylacetamide.test (added)
	* tests/Fragmentations/N_N-dimethylacetamide/N_N-dimethylacetamide.xyz (added)
	* tests/Fragmentations/benzene.test (added)
	* tests/Fragmentations/benzene/benzene.xyz (added)
	* tests/Fragmentations/cholesterol.test (added)
	* tests/Fragmentations/cholesterol/cholesterol.xyz (added)
	* tests/Fragmentations/cycloheptane.test (added)
	* tests/Fragmentations/cycloheptane/cycloheptane.xyz (added)
	* tests/Fragmentations/defs.in (added)
	* tests/Fragmentations/dimethyl_bromomalonate.test (added)
	* tests/Fragmentations/dimethyl_bromomalonate/dimethyl_bromomalonate.xyz (added)
	* tests/Fragmentations/glucose.test (added)
	* tests/Fragmentations/glucose/glucose.xyz (added)
	* tests/Fragmentations/heptan.test (added)
	* tests/Fragmentations/heptan/heptan.xyz (added)
	* tests/Fragmentations/isoleucine.test (added)
	* tests/Fragmentations/isoleucine/isoleucine.xyz (added)
	* tests/Fragmentations/neohexane.test (added)
	* tests/Fragmentations/neohexane/neohexane.xyz (added)
	* tests/Fragmentations/proline.test (added)
	* tests/Fragmentations/proline/proline.xyz (added)
	* tests/Fragmentations/putrescine.test (added)
	* tests/Fragmentations/putrescine/putrescine.xyz (added)
	* tests/Fragmentations/tartaric_acid.test (added)
	* tests/Fragmentations/tartaric_acid/tartaric_acid.xyz (added)
	* tests/Makefile.am (modified)

	Added Fragmentations test in the spirit of the Tesselations test.

	- ...