source: src/Fragmentation/Automation@ c92c0d

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 Candidate_v1.7.1 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   14 years FrederikHeber Added interpolation-degree as parameter to …
VMGFragmentController.cpp 3.6 KB ​ cd2591   14 years FrederikHeber Added interpolation-degree as parameter to …
VMGDebugGridFragmentController.hpp 1.2 KB ​ 238868   14 years FrederikHeber Added VMGDebugGridJob that just prints given sampled grid as VTK grid. …
VMGDebugGridFragmentController.cpp 1.9 KB ​ 238868   14 years FrederikHeber Added VMGDebugGridJob that just prints given sampled grid as VTK grid. …
SpecificFragmentController_impl.hpp 2.5 KB ​ ffe057   14 years FrederikHeber Added SpecificFragmentController and subclasses that contain functions …
SpecificFragmentController.hpp 1.9 KB ​ ffe057   14 years FrederikHeber Added SpecificFragmentController and subclasses that contain functions …
SpecificFragmentController.cpp 2.2 KB ​ ffe057   14 years FrederikHeber Added SpecificFragmentController and subclasses that contain functions …
parseKeySetFile.hpp 713 bytes ​ 17c03f   14 years FrederikHeber Extracted parseKeySetFile from FragmentationResults, …
parseKeySetFile.cpp 2.0 KB ​ 17c03f   14 years FrederikHeber Extracted parseKeySetFile from FragmentationResults, …
MPQCFragmentController.hpp 1.4 KB ​ 065574   14 years FrederikHeber Added level and near_field_cells as options to …
MPQCFragmentController.cpp 3.3 KB ​ 3d9a8d   14 years FrederikHeber SamplingGrid has no more size parameter but an end array. - this …
Makefile.am 4.0 KB ​ 17c03f   14 years FrederikHeber Extracted parseKeySetFile from FragmentationResults, …
FragmentationResults.hpp 4.4 KB ​ 79398d   14 years FrederikHeber Extended map<IndexSet, MapType> in FragmentResults to a pair of values …
FragmentationResults.cpp 10.0 KB ​ 2dd305   14 years FrederikHeber Split FragmentResults functionality in cstor into cstor and …
FragmentationChargeDensity.hpp 1.7 KB ​ 79398d   14 years FrederikHeber Extended map<IndexSet, MapType> in FragmentResults to a pair of values …
FragmentationChargeDensity.cpp 3.7 KB ​ 17c03f   14 years FrederikHeber Extracted parseKeySetFile from FragmentationResults, …
extractJobIds.hpp 736 bytes ​ 447481   14 years FrederikHeber Extracted template function extractJobIds() into own header file.
createMatrixNrLookup.hpp 658 bytes ​ 184615   14 years FrederikHeber Extracted createMatrixNrLookup() into own header file.
createMatrixNrLookup.cpp 1.9 KB ​ 184615   14 years FrederikHeber Extracted createMatrixNrLookup() into own header file.
  • Property mode set to 040000
Note: See TracBrowser for help on using the repository browser.