#
# ChangeLog for tests/regression/Potential/FitPartialCharges
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# Generated by Trac 1.4.4
# Mar 21, 2025, 9:12:41 PM

Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber <heber@…> [16c6f7]
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified)
	* tests/regression/Potential/FitPartialCharges/post/water.particles (modified)
	* tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (modified)
	* tests/regression/Potential/FitPartialCharges/pre/measurement_function.py (added)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)
	* tests/regression/Potential/FitPotential/pre/angle_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/angle_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/harmonic_homology.dat (deleted)
	* tests/regression/Potential/FitPotential/pre/improper_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/improper_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/length_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/length_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/lj_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/lj_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/measurement_function.py (added)
	* tests/regression/Potential/FitPotential/pre/torsion_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/torsion_homology.dat (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	TESTFIX: Recreated fragmentation results and homology containers for ...


Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber <heber@…> [6829d2]
	* src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (modified)
	* src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.cpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.hpp (modified)
	* src/Fragmentation/Summation/Converter/DataConverter.hpp (modified)
	* src/Fragmentation/Summation/SetValues/Fragment.cpp (modified)
	* src/Fragmentation/Summation/SetValues/Fragment.hpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	MPQCData additionally stores the atomic number per nuclei.

	- in ...


Wed, 18 May 2016 22:03:03 GMT Frederik Heber <heber@…> [87662aa]
	* tests/regression/Potential/FitPartialCharges/post/water.particles (modified)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)

	TESTFIX: regression test fit-partial-charges needs to contains ...


Wed, 18 May 2016 22:03:03 GMT Frederik Heber <heber@…> [d96482]
	* src/Potentials/Makefile.am (modified)
	* src/Potentials/RegistrySerializer.hpp (modified)
	* src/Potentials/RegistrySerializer_Particle.cpp (added)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)
	* tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (modified)

	Added specialization of RegistrySerializer for Particle.

	- this ...


Wed, 18 May 2016 22:02:54 GMT Frederik Heber <heber@…> [1ab6fc]
	* tests/regression/Potential/FitPartialCharges/post/water.particles (modified)
	* tests/regression/Potential/FitPartialCharges/pre/atomfragments.dat (added)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)

	TESTFIX: regression test fit-partial-charges requires atomfragments
	file.


Wed, 18 May 2016 22:02:53 GMT Frederik Heber <heber@…> [d8ed62]
	* doc/userguide/userguide.xml (modified)
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)
	* src/Actions/PotentialAction/FitPartialChargesAction.def (modified)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)

	Rewrote FitPartialChargesAction to fit charges to currently selected ...


Sat, 07 May 2016 07:05:19 GMT Frederik Heber <heber@…> [a9099d]
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)
	* src/Actions/PotentialAction/FitPartialChargesAction.def (modified)
	* src/Potentials/Particles/Particle.cpp (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Potential/FitPartialCharges/post/water.particles (modified)

	FitPartialChargesAction enforces net charge neutrality on default ...


Sat, 07 May 2016 07:03:56 GMT Frederik Heber <heber@…> [708ec1]
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)
	* src/Actions/PotentialAction/FitPartialChargesAction.def (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Potential/FitPartialCharges/post/water.particles (added)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)

	Modified FitPartialChargesAction to register fitted particles with ...


Sun, 28 Feb 2016 17:59:42 GMT Frederik Heber <heber@…> [50d49d]
	* doc/userguide/userguide.xml (modified)
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (moved)
	* src/Actions/PotentialAction/FitPartialChargesAction.def (moved)
	* src/Actions/PotentialAction/FitPartialChargesAction.hpp (moved)
	* tests/GuiChecks/Makefile.am (modified)
	* tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at (moved)
	* tests/GuiChecks/Potential/testsuite-potential.at (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (moved)
	* tests/regression/Potential/FitPartialCharges/pre/water.pdb (moved)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (moved)
	* tests/regression/Potential/testsuite-potential.at (modified)

	FIX: Renamed FitParticleCharges -> FitPartialCharges.

	- fitting ...