source: src/Dynamics/BondVectors.hpp

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(edit) @83956e   7 years frederik.heber Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish … AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion StoppableMakroAction
(edit) @07d4b1   7 years frederik.heber BondVectors::getRemnant...() now requires atom's gradient. - No more … AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
(edit) @f433ec   7 years frederik.heber We now obtain weights via levmar minimization. - this should yield … AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
(edit) @825d33   7 years frederik.heber Extracted calculation of weights per atom into BondVectors. AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
(edit) @9861d0   7 years frederik.heber BondVectors now return subset of BondVectors for a given atom. - … AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
(add) @d51e62   7 years frederik.heber Added helper class BondVectors. AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
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