#
# ChangeLog for src/Fragmentation/Fragmentation.hpp
#
# Generated by Trac 1.4.4
# Jan 4, 2025, 1:24:23 PM

Wed, 26 Oct 2011 15:02:53 GMT Frederik Heber <heber@…> [07a47e]
	* configure.ac (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.def (modified)
	* src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/GraphAction/DepthFirstSearchAction.def (modified)
	* src/Fragmentation/BondsPerShortestPath.cpp (modified)
	* src/Fragmentation/BondsPerShortestPath.hpp (modified)
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Fragmentation.hpp (modified)
	* src/Fragmentation/HydrogenSaturation_enum.hpp (added)
	* src/Fragmentation/PowerSetGenerator.cpp (modified)
	* src/Fragmentation/PowerSetGenerator.hpp (modified)
	* src/Graph/BreadthFirstSearchAdd.cpp (modified)
	* src/Graph/BreadthFirstSearchAdd.hpp (modified)
	* src/Graph/CyclicStructureAnalysis.cpp (modified)
	* src/Graph/CyclicStructureAnalysis.hpp (modified)
	* src/MoleculeLeafClass.cpp (modified)
	* src/MoleculeLeafClass.hpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_geometry.cpp (modified)
	* src/moleculelist.cpp (modified)

	Replaced enable/disable-hydrogen by internal switch.

	- changes in ...


Wed, 26 Oct 2011 15:02:46 GMT Frederik Heber <heber@…> [99b0dc]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.def (modified)
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Fragmentation.hpp (modified)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at (modified)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at (modified)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at (modified)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at (modified)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at (modified)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at (modified)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at (modified)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at (modified)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at (modified)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at (modified)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at (modified)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at (modified)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at (modified)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at (modified)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at (modified)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at (modified)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at (modified)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at (modified)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at (modified)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at (modified)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at (modified)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at (modified)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at (modified)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at (modified)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at (modified)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at (modified)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at (modified)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at (modified)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at (modified)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at (modified)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order5.at (modified)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order6.at (modified)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at (modified)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at (modified)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at (modified)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at (modified)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at (modified)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at (modified)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at (modified)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at (modified)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at (modified)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at (modified)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at (modified)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at (modified)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at (modified)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at (modified)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at (modified)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at (modified)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at (modified)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at (modified)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at (modified)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at (modified)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at (modified)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at (modified)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at (modified)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at (modified)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at (modified)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at (modified)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at (modified)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at (modified)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at (modified)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at (modified)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at (modified)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at (modified)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at (modified)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at (modified)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at (modified)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at (modified)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at (modified)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at (modified)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at (modified)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at (modified)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at (modified)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at (modified)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at (modified)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at (modified)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at (modified)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at (modified)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at (modified)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at (modified)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at (modified)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at (modified)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at (modified)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at (modified)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at (modified)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at (modified)
	* tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified)
	* tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified)

	FragmentAction now has instead of path a types parameter.

	- new ...


Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [ba94c5]
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Fragmentation.hpp (modified)
	* src/Fragmentation/UniqueFragments.cpp (modified)
	* src/Fragmentation/fragmentation_helpers.cpp (modified)
	* src/Fragmentation/fragmentation_helpers.hpp (modified)
	* src/Makefile.am (modified)
	* src/graph.cpp (deleted)
	* src/graph.hpp (deleted)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)

	Removed modules graph.[ch]pp.

	- typedef of KeyStack is placed in ...


Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [dadc74]
	* src/Fragmentation/BondsPerShortestPath.hpp (modified)
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Fragmentation.hpp (modified)
	* src/Fragmentation/Graph.cpp (added)
	* src/Fragmentation/Graph.hpp (added)
	* src/Fragmentation/Makefile.am (modified)
	* src/Fragmentation/PowerSetGenerator.hpp (modified)
	* src/Fragmentation/UniqueFragments.cpp (modified)
	* src/Fragmentation/UniqueFragments.hpp (modified)
	* src/Fragmentation/fragmentation_helpers.cpp (modified)
	* src/Fragmentation/fragmentation_helpers.hpp (modified)
	* src/graph.cpp (modified)
	* src/graph.hpp (modified)
	* src/molecule.hpp (modified)
	* src/moleculelist.cpp (modified)

	Extracted Graph (map of KeySets) into own class from graph.hpp.

	- ...


Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [f0674a]
	* src/Fragmentation/BondsPerShortestPath.cpp (modified)
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Fragmentation.hpp (modified)
	* src/Fragmentation/KeySet.cpp (added)
	* src/Fragmentation/KeySet.hpp (added)
	* src/Fragmentation/Makefile.am (modified)
	* src/Fragmentation/PowerSetGenerator.cpp (modified)
	* src/Fragmentation/UniqueFragments.cpp (modified)
	* src/Fragmentation/fragmentation_helpers.cpp (modified)
	* src/graph.cpp (modified)
	* src/graph.hpp (modified)
	* src/moleculelist.cpp (modified)

	Extracted KeySet from graph.hpp and made into distinct class.

	- ...


Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [246e13]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Fragmentation/Fragmentation.cpp (moved)
	* src/Fragmentation/Fragmentation.hpp (added)
	* src/Fragmentation/Makefile.am (modified)
	* src/Makefile.am (modified)
	* src/molecule.hpp (modified)
	* src/molecule_graph.cpp (modified)

	Placed FragmentMolecule, FragmentBOSSANOVA and subfunctions into own ...