source: src/Actions/FragmentationAction@ 2312fc6

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction 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_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns 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
../
StructuralOptimizationAction.hpp 420 bytes ​ e5f61ba   10 years FrederikHeber Added MakroAction StructureOptimizationAction. - performs similarly …
StructuralOptimizationAction.def 1.5 KB ​ 553c54   10 years FrederikHeber Added option keep-bondgraph to MolecularDynamicsAction and …
StructuralOptimizationAction.cpp 5.0 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
StoreSaturatedFragmentAction.hpp 410 bytes ​ 5589e7e   12 years FrederikHeber Added StoreSaturatedFragmentAction to save a set of atoms satured with …
StoreSaturatedFragmentAction.def 1.7 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
StoreSaturatedFragmentAction.cpp 3.4 KB ​ 98a293b   10 years FrederikHeber SaturatedFragment can deal with a global saturation position map. - …
SaveFragmentResultsAction.hpp 395 bytes ​ 73a5f7   8 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
SaveFragmentResultsAction.def 1.3 KB ​ 73a5f7   8 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
SaveFragmentResultsAction.cpp 3.6 KB ​ 73a5f7   8 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
ParseFragmentResultsAction.hpp 400 bytes ​ 73a5f7   8 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
ParseFragmentResultsAction.def 1.3 KB ​ 73a5f7   8 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
ParseFragmentResultsAction.cpp 5.2 KB ​ 73a5f7   8 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
ParseFragmentJobsAction.hpp 385 bytes ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
ParseFragmentJobsAction.def 1.8 KB ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
ParseFragmentJobsAction.cpp 2.8 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
MolecularDynamicsAction.hpp 395 bytes ​ f47e00b   11 years FrederikHeber FIX: SubgraphDissectionAction is now a MakroAction, fixed …
MolecularDynamicsAction.def 1.5 KB ​ 553c54   10 years FrederikHeber Added option keep-bondgraph to MolecularDynamicsAction and …
MolecularDynamicsAction.cpp 4.9 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
FragmentationAutomationAction.hpp 416 bytes ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
FragmentationAutomationAction.def 2.9 KB ​ d20335   8 years FrederikHeber Removed parsing and saving of fragment results in …
FragmentationAutomationAction.cpp 16.5 KB ​ 2ae247   8 years FrederikHeber FIX: Clearing FragmentationResultsContainer before adding results in …
FragmentationAction.hpp 364 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FragmentationAction.def 2.8 KB ​ 0f5956   8 years FrederikHeber Added "parse-state-files" option to fragment-molecule which is off by …
FragmentationAction.cpp 18.8 KB ​ 4fa333   8 years FrederikHeber FIX: AtomFragmentsMap::clear() did not clear fullkeysets.
ClearFragmentationResultsAction.hpp 425 bytes ​ 16893f   11 years FrederikHeber Added ClearFragmentationResultsAction. - As we retain summed results …
ClearFragmentationResultsAction.def 981 bytes ​ 95cfac   10 years FrederikHeber Added FileSuffixValidator to all Actions where missing but …
ClearFragmentationResultsAction.cpp 2.3 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
AnalyseFragmentationResultsAction.hpp 434 bytes ​ a3427f   12 years FrederikHeber Split FragmentationAutomationAction into calculation and analysis. - …
AnalyseFragmentationResultsAction.def 1.5 KB ​ d20335   8 years FrederikHeber Removed parsing and saving of fragment results in …
AnalyseFragmentationResultsAction.cpp 30.4 KB ​ d20335   8 years FrederikHeber Removed parsing and saving of fragment results in …
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