source: src/Dynamics/ForceAnnealing.hpp

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(edit) @2a0a651   7 years frederik.heber annealWithBondGraph_..() prints the largest update on default … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @0dd99b   7 years frederik.heber Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @9f1fee5   7 years frederik.heber ForceAnnealing functions now have better readable time step variables. … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @6edc91   7 years frederik.heber anneal() returns maxComponents, does not neet _offset. ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @8d3610   7 years frederik.heber Center of weight translation removed from GatheredUpdates. ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @30e1a4   7 years frederik.heber BondVectors::getRemnant...() now requires atom's gradient. - No more … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @06b7d9   7 years frederik.heber We now obtain weights via levmar minimization. - this should yield … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @1f244c   7 years frederik.heber Extracted calculation of weights per atom into BondVectors. ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @24430b   7 years frederik.heber BondVectors now return subset of BondVectors for a given atom. - … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @fd0b4a   7 years frederik.heber Fixing annealWithBondgraph(). ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @e96f35   7 years frederik.heber ForceAnnealing::anneal() now only once reduces deltat. - TESTFIX: … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @d34446   7 years frederik.heber ForceAnnealing can now be used either atom- or bond-centered. - atom … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @59634f   7 years frederik.heber ForceAnnealing now uses BondVectors to optimize the structure from the … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @971b2f   7 years frederik.heber ForceAnnealing now calculates force on either side of bond in … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @e9fa721   7 years frederik.heber ForceAnnealing converts atomic forces to bond forces and optimize … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @1ea892   7 years frederik.heber FIX: annealWithBondgraph() did not check for zero GradientDifference. … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @03d40df   7 years frederik.heber FIX: maxComponents was not chosen by absolute magnitude. ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @5a289c   7 years frederik.heber Readded step-world-time to StructuralOptimization. - adapted … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @14a64b   7 years frederik.heber ForceAnnealing no longer resets forces, AnalyseFragmentResults now … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @d9632e   7 years frederik.heber ForceAnnealing accepts option deltat. ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @93effb   7 years frederik.heber ForceAnnealing can now be used either atom- or bond-centered. - new … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @fdd121   7 years frederik.heber Added damping-factor as another option to ForceAnnealing for proper … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @917d11   7 years frederik.heber ForceAnnealing now shifts atoms in the bond graph to anneal forces, … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @7963c8   7 years frederik.heber ForceAnnealing now uses step width according to Barzilai-Borwein … ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @f49361   8 years frederik.heber Added reset() function to ForceAnnealing. ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults
(edit) @7f833c   11 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing. Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
(add) @1a48d2   11 years FrederikHeber Added ForceAnnealingAction. - also added regression test. - performs … Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
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