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# ChangeLog for tests/regression/Atoms/Saturate
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# Generated by Trac 1.4.4
# Mar 21, 2025, 4:14:03 AM

Wed, 14 Sep 2016 13:36:04 GMT Frederik Heber <heber@…> [c4abf2]
	* tests/regression/Atoms/Saturate/post/saturated_cholesterol_H48_50_53_67_73.pdb (added)
	* tests/regression/Atoms/Saturate/post/saturated_water.pdb (added)
	* tests/regression/Atoms/Saturate/post/saturated_water_H1.pdb (added)
	* tests/regression/Atoms/Saturate/pre/cholesterol.pdb (added)
	* tests/regression/Atoms/Saturate/pre/water.pdb (added)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at (added)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate-atoms-carbon.at (moved)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at (moved)
	* tests/regression/Atoms/testsuite-atoms.at (modified)
	* tests/regression/Makefile.am (modified)

	TEST: Added regression tests on saturating partially bonded atoms.


Wed, 14 Sep 2016 13:36:04 GMT Frederik Heber <heber@…> [3dadd5]
	* src/Actions/AtomAction/SaturateAction.cpp (modified)
	* src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified)
	* src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified)

	Revert "Removing SphericalPointDistribution::getSimplePolygon() to ...


Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber <heber@…> [6cb1cd]
	* src/Actions/AtomAction/SaturateAction.cpp (modified)
	* src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified)
	* src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified)

	Removing SphericalPointDistribution::getSimplePolygon() to allow for ...


Mon, 12 Sep 2016 14:03:11 GMT Frederik Heber <heber@…> [0c42f2]
	* src/Actions/AtomAction/SaturateAction.cpp (modified)
	* src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified)
	* src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified)
	* src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp (modified)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified)

	Extended SaturateAction to be able to deal with bonded atoms.

	- ...


Sat, 10 Sep 2016 16:01:20 GMT Frederik Heber <heber@…> [64cafb2]
	* src/Actions/AtomAction/SaturateAction.cpp (modified)
	* src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified)
	* src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified)
	* src/Fragmentation/Exporters/unittests/Makefile.am (modified)
	* src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (added)
	* src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (added)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified)

	Revert "Trimmed down SphericalPointDistribution to what is needed at ...


Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber <heber@…> [3b1c36]
	* src/Element/elements_db.cpp (modified)
	* tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (modified)
	* tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified)

	Entered HBondDistance results from VSpeShape into elements_db.

	- we ...


Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber <heber@…> [d79ca1]
	* src/Actions/AtomAction/SaturateAction.cpp (modified)
	* tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (modified)
	* tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified)

	FIX: SaturateAction would use double instead of single hydrogen bond ...


Fri, 13 Feb 2015 09:17:52 GMT Frederik Heber <heber@…> [2fcef3]
	* doc/userguide/userguide.xml (modified)
	* src/Actions/AtomAction/SaturateAction.cpp (added)
	* src/Actions/AtomAction/SaturateAction.def (added)
	* src/Actions/AtomAction/SaturateAction.hpp (added)
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* tests/regression/Atoms/Saturate/post/carbon.xyz (added)
	* tests/regression/Atoms/Saturate/post/nitrogen.xyz (added)
	* tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (added)
	* tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (added)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (added)
	* tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (added)
	* tests/regression/Atoms/testsuite-atoms.at (modified)
	* tests/regression/Makefile.am (modified)

	Added SaturateAction that uses SphericalPointDistribution.

	- added ...