source: src/Actions/FragmentationAction@ 57ba6f

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 Candidate_v1.7.0 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
../
StoreSaturatedFragmentAction.hpp 410 bytes ​ 5589e7e   13 years FrederikHeber Added StoreSaturatedFragmentAction to save a set of atoms satured with …
StoreSaturatedFragmentAction.def 1.7 KB ​ ac9ca4   13 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
StoreSaturatedFragmentAction.cpp 3.2 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
SaveHomologiesAction.hpp 370 bytes ​ d449a9   12 years FrederikHeber Split off parsing and saving of homologies into new Actions.
SaveHomologiesAction.def 1.2 KB ​ d449a9   12 years FrederikHeber Split off parsing and saving of homologies into new Actions.
SaveHomologiesAction.cpp 3.2 KB ​ d449a9   12 years FrederikHeber Split off parsing and saving of homologies into new Actions.
ParseHomologiesAction.hpp 375 bytes ​ d449a9   12 years FrederikHeber Split off parsing and saving of homologies into new Actions.
ParseHomologiesAction.def 1.2 KB ​ d449a9   12 years FrederikHeber Split off parsing and saving of homologies into new Actions.
ParseHomologiesAction.cpp 3.1 KB ​ d449a9   12 years FrederikHeber Split off parsing and saving of homologies into new Actions.
ParseFragmentJobsAction.hpp 385 bytes ​ bae7bc   13 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
ParseFragmentJobsAction.def 1.8 KB ​ bae7bc   13 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
ParseFragmentJobsAction.cpp 2.8 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
MolecularDynamicsAction.hpp 3.4 KB ​ 39986b   12 years FrederikHeber Added new MakroAction MolecularDynamicsAction. - this resides within …
MolecularDynamicsAction.def 1.3 KB ​ 39986b   12 years FrederikHeber Added new MakroAction MolecularDynamicsAction. - this resides within …
MolecularDynamicsAction.cpp 3.5 KB ​ 39986b   12 years FrederikHeber Added new MakroAction MolecularDynamicsAction. - this resides within …
FragmentationAutomationAction.hpp 415 bytes ​ edecba   13 years FrederikHeber Added Action to use the JobMarket for FragmentationAutomation. - …
FragmentationAutomationAction.def 2.7 KB ​ b6b21a   13 years FrederikHeber Added option DoPrintDebug to FragmentationAutomationAction. - this …
FragmentationAutomationAction.cpp 10.2 KB ​ e355b31   12 years FrederikHeber Added both_sampled_potential to VMGData, analogous to …
FragmentationAction.hpp 364 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FragmentationAction.def 2.5 KB ​ 13c5c1   12 years FrederikHeber FragmentationAction uses Interfragmenter to add non-bonded fragments.
FragmentationAction.cpp 9.1 KB ​ 321470   12 years FrederikHeber FIX: Fragmentation's OrderAtSite was written per molecule and with …
FitPotentialAction.hpp 360 bytes ​ 48d20d   13 years FrederikHeber Added new action FitPotentialAction to fit empirical potentials. - …
FitPotentialAction.def 2.7 KB ​ 4792ab   12 years FrederikHeber Added set-threshold option to FitPotentialAction. - TESTFIX: …
FitPotentialAction.cpp 13.9 KB ​ 4792ab   12 years FrederikHeber Added set-threshold option to FitPotentialAction. - TESTFIX: …
FitParticleChargesAction.hpp 390 bytes ​ c4a323   12 years FrederikHeber Added FitParticleChargesAction for fitting partial nuclei charges to …
FitParticleChargesAction.def 1.8 KB ​ c4a323   12 years FrederikHeber Added FitParticleChargesAction for fitting partial nuclei charges to …
FitParticleChargesAction.cpp 6.0 KB ​ c4a323   12 years FrederikHeber Added FitParticleChargesAction for fitting partial nuclei charges to …
AnalyseFragmentationResultsAction.hpp 434 bytes ​ a3427f   13 years FrederikHeber Split FragmentationAutomationAction into calculation and analysis. - …
AnalyseFragmentationResultsAction.def 1.4 KB ​ bf1d1b   12 years FrederikHeber HomologyContainer now stores full struct as value to HomologyGraph …
AnalyseFragmentationResultsAction.cpp 17.5 KB ​ e355b31   12 years FrederikHeber Added both_sampled_potential to VMGData, analogous to …
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