source: src/Actions/FragmentationAction@ ce70d25

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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 GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
../
AnalyseFragmentationResultsAction.cpp 30.2 KB ce70d25   8 years FrederikHeber Added some asserts and checks in context of SaturatedFragment and …
AnalyseFragmentationResultsAction.def 1.7 KB 666e9e   9 years FrederikHeber VMGFragmentController and FragmentationAutomationAction accept …
AnalyseFragmentationResultsAction.hpp 434 bytes a3427f   12 years FrederikHeber Split FragmentationAutomationAction into calculation and analysis. - …
ClearFragmentationResultsAction.cpp 2.3 KB 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
ClearFragmentationResultsAction.def 981 bytes 95cfac   10 years FrederikHeber Added FileSuffixValidator to all Actions where missing but …
ClearFragmentationResultsAction.hpp 425 bytes 16893f   11 years FrederikHeber Added ClearFragmentationResultsAction. - As we retain summed results …
FragmentationAction.cpp 18.8 KB 0f5956   8 years FrederikHeber Added "parse-state-files" option to fragment-molecule which is off by …
FragmentationAction.def 2.8 KB 0f5956   8 years FrederikHeber Added "parse-state-files" option to fragment-molecule which is off by …
FragmentationAction.hpp 364 bytes 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FragmentationAutomationAction.cpp 16.9 KB 7debff   9 years FrederikHeber VMGData additionally stores absolute residual. - we check for …
FragmentationAutomationAction.def 3.1 KB 666e9e   9 years FrederikHeber VMGFragmentController and FragmentationAutomationAction accept …
FragmentationAutomationAction.hpp 416 bytes c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
MolecularDynamicsAction.cpp 4.9 KB 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
MolecularDynamicsAction.def 1.5 KB 553c54   10 years FrederikHeber Added option keep-bondgraph to MolecularDynamicsAction and …
MolecularDynamicsAction.hpp 395 bytes f47e00b   11 years FrederikHeber FIX: SubgraphDissectionAction is now a MakroAction, fixed …
ParseFragmentJobsAction.cpp 2.8 KB 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
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 3.4 KB 98a293b   10 years FrederikHeber SaturatedFragment can deal with a global saturation position map. - …
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 …
StructuralOptimizationAction.cpp 5.0 KB 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
StructuralOptimizationAction.def 1.5 KB 553c54   10 years FrederikHeber Added option keep-bondgraph to MolecularDynamicsAction and …
StructuralOptimizationAction.hpp 420 bytes e5f61ba   10 years FrederikHeber Added MakroAction StructureOptimizationAction. - performs similarly …
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