#
# ChangeLog for src/Dynamics/ForceAnnealing.hpp
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# Generated by Trac 1.6
# Jun 20, 2025, 4:12:39 AM

Thu, 20 Jul 2017 09:38:38 GMT Frederik Heber <frederik.heber@…> [cb80d4]
	* src/Dynamics/BondVectors.cpp (modified)
	* src/Dynamics/BondVectors.hpp (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)

	Extracted calculation of weights per atom into BondVectors.


Thu, 20 Jul 2017 09:38:38 GMT Frederik Heber <frederik.heber@…> [461a7f]
	* src/Dynamics/BondVectors.cpp (modified)
	* src/Dynamics/BondVectors.hpp (modified)
	* src/Dynamics/BondVectors_impl.hpp (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)

	BondVectors now return subset of BondVectors for a given atom.

	- ...


Thu, 20 Jul 2017 09:38:38 GMT Frederik Heber <frederik.heber@…> [698308]
	* src/Dynamics/ForceAnnealing.hpp (modified)

	Fixing annealWithBondgraph().


Thu, 20 Jul 2017 09:38:38 GMT Frederik Heber <frederik.heber@…> [b7fe6e]
	* src/Dynamics/ForceAnnealing.hpp (modified)

	ForceAnnealing::anneal() now only once reduces deltat.


Thu, 20 Jul 2017 09:38:38 GMT Frederik Heber <frederik.heber@…> [3a5de5]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)

	ForceAnnealing no longer resets forces, AnalyseFragmentResults now ...


Thu, 20 Jul 2017 09:38:38 GMT Frederik Heber <frederik.heber@…> [6dfa37]
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)

	ForceAnnealing accepts option deltat.


Thu, 20 Jul 2017 09:38:38 GMT Frederik Heber <frederik.heber@…> [6d360a]
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)

	ForceAnnealing can now be used either atom- or bond-centered.

	- new ...


Thu, 20 Jul 2017 09:38:37 GMT Frederik Heber <frederik.heber@…> [4cd46b]
	* src/Dynamics/ForceAnnealing.hpp (modified)

	ForceAnnealing now uses BondVectors to optimize the structure from ...


Thu, 20 Jul 2017 09:38:37 GMT Frederik Heber <frederik.heber@…> [57092a]
	* src/Dynamics/ForceAnnealing.hpp (modified)

	ForceAnnealing now calculates force on either side of bond in ...


Thu, 20 Jul 2017 09:38:37 GMT Frederik Heber <frederik.heber@…> [ab7bfa6]
	* src/Dynamics/ForceAnnealing.hpp (modified)

	ForceAnnealing converts atomic forces to bond forces and optimize ...


Thu, 20 Jul 2017 09:38:37 GMT Frederik Heber <frederik.heber@…> [539845]
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)

	Added damping-factor as another option to ForceAnnealing for proper ...


Thu, 20 Jul 2017 09:38:37 GMT Frederik Heber <frederik.heber@…> [58787b]
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)

	ForceAnnealing now shifts atoms in the bond graph to anneal forces,
	too.


Thu, 20 Jul 2017 09:38:25 GMT Frederik Heber <frederik.heber@…> [7d2364]
	* doc/userguide/userguide.xml (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (modified)
	* src/Dynamics/ForceAnnealing.hpp (modified)
	* tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified)

	ForceAnnealing now uses step width according to Barzilai-Borwein ...


Thu, 20 Jul 2017 09:38:25 GMT Frederik Heber <frederik.heber@…> [f49361]
	* src/Dynamics/ForceAnnealing.hpp (modified)

	Added reset() function to ForceAnnealing.


Wed, 20 Aug 2014 12:58:30 GMT Frederik Heber <heber@…> [7f833c]
	* src/Dynamics/ForceAnnealing.hpp (modified)

	Giving the maximum components over all force vectors in
	ForceAnnealing.


Wed, 20 Aug 2014 12:58:30 GMT Frederik Heber <heber@…> [1a48d2]
	* src/Actions/AtomAction/RemoveAction.def (modified)
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* src/Actions/MoleculeAction/ForceAnnealingAction.cpp (added)
	* src/Actions/MoleculeAction/ForceAnnealingAction.def (added)
	* src/Actions/MoleculeAction/ForceAnnealingAction.hpp (added)
	* src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified)
	* src/Dynamics/ForceAnnealing.hpp (added)
	* src/Makefile.am (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/Molecules/ForceAnnealing/post/test-undo.conf (added)
	* tests/regression/Molecules/ForceAnnealing/post/test.conf (added)
	* tests/regression/Molecules/ForceAnnealing/pre/test.conf (added)
	* tests/regression/Molecules/ForceAnnealing/pre/test.forces (added)
	* tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (added)
	* tests/regression/Molecules/testsuite-molecules.at (modified)

	Added ForceAnnealingAction.

	- also added regression test.
	- ...