source: src/Fragmentation/Automation@ bae7bc

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
../
VMGFragmentController.hpp 1.2 KB ​ cd2591   12 years FrederikHeber Added interpolation-degree as parameter to …
VMGFragmentController.cpp 3.6 KB ​ cd2591   12 years FrederikHeber Added interpolation-degree as parameter to …
VMGDebugGridFragmentController.hpp 1.2 KB ​ 238868   12 years FrederikHeber Added VMGDebugGridJob that just prints given sampled grid as VTK grid. …
VMGDebugGridFragmentController.cpp 1.9 KB ​ 238868   12 years FrederikHeber Added VMGDebugGridJob that just prints given sampled grid as VTK grid. …
SpecificFragmentController_impl.hpp 2.5 KB ​ ffe057   12 years FrederikHeber Added SpecificFragmentController and subclasses that contain functions …
SpecificFragmentController.hpp 1.9 KB ​ ffe057   12 years FrederikHeber Added SpecificFragmentController and subclasses that contain functions …
SpecificFragmentController.cpp 2.2 KB ​ ffe057   12 years FrederikHeber Added SpecificFragmentController and subclasses that contain functions …
parseKeySetFile.hpp 713 bytes ​ 17c03f   12 years FrederikHeber Extracted parseKeySetFile from FragmentationResults, …
parseKeySetFile.cpp 2.0 KB ​ 17c03f   12 years FrederikHeber Extracted parseKeySetFile from FragmentationResults, …
MPQCFragmentController.hpp 1.3 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
MPQCFragmentController.cpp 1.9 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
Makefile.am 4.1 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
FragmentJobQueue.hpp 3.6 KB ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
FragmentJobQueue.cpp 4.2 KB ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
FragmentationResults.hpp 4.6 KB ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
FragmentationResults.cpp 9.9 KB ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
FragmentationChargeDensity.hpp 2.0 KB ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
FragmentationChargeDensity.cpp 3.5 KB ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
extractJobIds.hpp 736 bytes ​ 447481   12 years FrederikHeber Extracted template function extractJobIds() into own header file.
createMatrixNrLookup.hpp 658 bytes ​ 184615   12 years FrederikHeber Extracted createMatrixNrLookup() into own header file.
createMatrixNrLookup.cpp 1.9 KB ​ 184615   12 years FrederikHeber Extracted createMatrixNrLookup() into own header file.
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