source: src/Actions/FragmentationAction@ 5eaa23

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
Name Size Rev Age Author Last Change
../
AnalyseFragmentationResultsAction.cpp 26.3 KB ​ d76d65   11 years FrederikHeber FIX: MPQCDataFragmentMap_t can be summed up in …
AnalyseFragmentationResultsAction.def 1.5 KB ​ 5eaa23   11 years FrederikHeber Added sensible default values to MolecularDynamics sequence of Actions.
AnalyseFragmentationResultsAction.hpp 434 bytes ​ a3427f   12 years FrederikHeber Split FragmentationAutomationAction into calculation and analysis. - …
ClearFragmentationResultsAction.cpp 2.3 KB ​ 16893f   11 years FrederikHeber Added ClearFragmentationResultsAction. - As we retain summed results …
ClearFragmentationResultsAction.def 1.3 KB ​ 16893f   11 years FrederikHeber Added ClearFragmentationResultsAction. - As we retain summed results …
ClearFragmentationResultsAction.hpp 425 bytes ​ 16893f   11 years FrederikHeber Added ClearFragmentationResultsAction. - As we retain summed results …
FragmentationAction.cpp 11.7 KB ​ adb51ab   11 years FrederikHeber FragmentationAction stores cycles to file and in …
FragmentationAction.def 2.7 KB ​ 5eaa23   11 years FrederikHeber Added sensible default values to MolecularDynamics sequence of Actions.
FragmentationAction.hpp 364 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FragmentationAutomationAction.cpp 10.8 KB ​ b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
FragmentationAutomationAction.def 2.7 KB ​ b6b21a   12 years FrederikHeber Added option DoPrintDebug to FragmentationAutomationAction. - this …
FragmentationAutomationAction.hpp 415 bytes ​ edecba   13 years FrederikHeber Added Action to use the JobMarket for FragmentationAutomation. - …
MolecularDynamicsAction.cpp 3.7 KB ​ 9bac15   11 years FrederikHeber FIX: MolecularDynamicsAction needs to clear fragment results after …
MolecularDynamicsAction.def 1.3 KB ​ 5eaa23   11 years FrederikHeber Added sensible default values to MolecularDynamics sequence of Actions.
MolecularDynamicsAction.hpp 395 bytes ​ f47e00b   11 years FrederikHeber FIX: SubgraphDissectionAction is now a MakroAction, fixed …
ParseFragmentJobsAction.cpp 2.8 KB ​ b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
ParseFragmentJobsAction.def 1.8 KB ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
ParseFragmentJobsAction.hpp 385 bytes ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
StoreSaturatedFragmentAction.cpp 3.2 KB ​ b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
StoreSaturatedFragmentAction.def 1.7 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
StoreSaturatedFragmentAction.hpp 410 bytes ​ 5589e7e   12 years FrederikHeber Added StoreSaturatedFragmentAction to save a set of atoms satured with …
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