#
# ChangeLog for src/Actions/PotentialAction/FitPartialChargesAction.cpp
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# Generated by Trac 1.4.4
# Apr 20, 2025, 3:23:28 PM

Wed, 18 May 2016 22:02:57 GMT Frederik Heber <heber@…> [f20b4b]
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)

	FitPartialChargesAction sets atom's particlename after fitting.


Wed, 18 May 2016 22:02:54 GMT Frederik Heber <heber@…> [f33ef9]
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)

	FitPartialChargesAction checks whether AtomFragments has been loaded.


Wed, 18 May 2016 22:02:54 GMT Frederik Heber <heber@…> [c4aeda]
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)

	FitPartialChargesAction associates each atom with its particle as in ...


Wed, 18 May 2016 22:02:54 GMT Frederik Heber <heber@…> [ed0f88]
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)

	Using unique graph set as key to particle name in ...


Wed, 18 May 2016 22:02:54 GMT Frederik Heber <heber@…> [91f907]
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)

	FitPartialChargesAction only makes unique particles.

	- i.e. we give ...


Wed, 18 May 2016 22:02:53 GMT Frederik Heber <heber@…> [c1ec8e]
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)

	Split FitPartialChargesAction's extensive performCall() into ...


Wed, 18 May 2016 22:02:53 GMT Frederik Heber <heber@…> [01120c]
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)

	FitPartialChargesAction properly treats hydrogens now.


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 ...


Sat, 07 May 2016 07:03:56 GMT Frederik Heber <heber@…> [2082637]
	* doc/userguide/userguide.xml (modified)
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified)
	* src/Actions/PotentialAction/ParseParticleParametersAction.cpp (added)
	* src/Actions/PotentialAction/ParseParticleParametersAction.def (added)
	* src/Actions/PotentialAction/ParseParticleParametersAction.hpp (added)
	* src/Actions/PotentialAction/SaveParticleParametersAction.cpp (added)
	* src/Actions/PotentialAction/SaveParticleParametersAction.def (added)
	* src/Actions/PotentialAction/SaveParticleParametersAction.hpp (added)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/Potential/SaveParseParticleParameters/pre/harmonic.particles (added)
	* tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (added)
	* tests/regression/Potential/testsuite-potential.at (modified)

	Added Parse- and SaveParticleParametersAction to parse/save ...


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 ...