#
# ChangeLog for src/Fragmentation/Exporters
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# Generated by Trac 1.4.4
# Mar 21, 2025, 3:45:46 PM

Mon, 08 Apr 2013 11:56:08 GMT Frederik Heber <heber@…> [7cdf58]
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified)

	ExportGraph_ToFiles now uses one-by-one procedure to store fragments. ...


Mon, 08 Apr 2013 11:56:08 GMT Frederik Heber <heber@…> [c39675]
	* src/Fragmentation/Exporters/ExportGraph.cpp (modified)
	* src/Fragmentation/Exporters/SaturatedFragment.cpp (modified)
	* src/Fragmentation/Exporters/SaturatedFragment.hpp (modified)
	* src/Fragmentation/Exporters/unittests/Makefile.am (modified)
	* src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp (modified)

	Added saturate() to SaturatedFragment.

	- basically, this is ...


Mon, 08 Apr 2013 11:56:08 GMT Frederik Heber <heber@…> [6cabaac]
	* src/Fragmentation/Exporters/ExportGraph.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph.hpp (modified)

	Extended ExportGraph to spill our molecular fragments one by one.

	- ...


Mon, 08 Apr 2013 11:56:08 GMT Frederik Heber <heber@…> [7d5fcd]
	* src/Fragmentation/Exporters/SaturatedFragment.cpp (added)
	* src/Fragmentation/Exporters/SaturatedFragment.hpp (added)
	* src/Fragmentation/Exporters/unittests/Makefile.am (modified)
	* src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp (added)
	* src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.hpp (added)
	* src/Fragmentation/Makefile.am (modified)

	Added SaturatedFragment as a wrapper to KeySet with saturation
	hydrogens.


Mon, 08 Apr 2013 11:56:08 GMT Frederik Heber <heber@…> [c3df23]
	* src/Fragmentation/Exporters/HydrogenPool.cpp (added)
	* src/Fragmentation/Exporters/HydrogenPool.hpp (added)
	* src/Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.cpp (added)
	* src/Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.hpp (added)
	* src/Fragmentation/Exporters/unittests/Makefile.am (added)
	* src/Fragmentation/Makefile.am (modified)
	* src/unittests/Makefile.am (modified)

	Added HydrogenPool for controlling a set of saturation hydrogens.


Mon, 08 Apr 2013 11:56:08 GMT Frederik Heber <heber@…> [8652a30]
	* src/Fragmentation/Exporters/ExportGraph.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph.hpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp (modified)
	* src/Fragmentation/Makefile.am (modified)

	Moved some functions from ExportGraph_ToFiles into ExportGraph.

	- ...


Wed, 27 Feb 2013 12:42:37 GMT Frederik Heber <heber@…> [276ac6]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified)

	FIX: ExportGraph_ToFiles needs to know about hydrogen treatment to ...


Mon, 03 Dec 2012 09:50:01 GMT Frederik Heber <heber@…> [b4f72c]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified)
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Graph.cpp (modified)
	* src/Fragmentation/Graph.hpp (modified)
	* src/Fragmentation/SortIndex.cpp (modified)
	* src/Fragmentation/SortIndex.hpp (modified)
	* src/Fragmentation/fragmentation_helpers.cpp (modified)

	ExportGraph_ToFiles now does not require molecule reference anymore.
 ...


Mon, 03 Dec 2012 09:50:00 GMT Frederik Heber <heber@…> [dcbb5d]
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified)
	* src/Fragmentation/Graph.cpp (modified)
	* src/Fragmentation/Makefile.am (modified)
	* src/Fragmentation/SortIndex.cpp (added)
	* src/Fragmentation/SortIndex.hpp (added)
	* src/MoleculeListClass.hpp (modified)
	* src/moleculelist.cpp (modified)

	REFACTOR: Replaced SortIndex by a distinct class to allow
	replacement.


Mon, 03 Dec 2012 09:49:59 GMT Frederik Heber <heber@…> [ca8bea]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph.hpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified)
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Fragmentation.hpp (modified)
	* src/Fragmentation/Graph.cpp (modified)
	* src/Fragmentation/Graph.hpp (modified)
	* src/Fragmentation/Makefile.am (modified)
	* src/molecule.cpp (modified)

	ExportGraph_ToFiles performs now the storing of the generated Graph ...


Mon, 03 Dec 2012 09:49:30 GMT Frederik Heber <heber@…> [de0af2]
	* src/Fragmentation/Exporters/ExportGraph.cpp (added)
	* src/Fragmentation/Exporters/ExportGraph.hpp (added)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (added)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (added)
	* src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (added)
	* src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp (added)
	* tests/CodeChecks/testsuite-header-dist.at (modified)

	Added some initial files for exporting a fragmented system to ...