source: src/Fragmentation/Summation/Containers@ 1f693d

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
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unittests fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
createMatrixNrLookup.cpp 1.9 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
createMatrixNrLookup.hpp 717 bytes ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
extractJobIds.hpp 795 bytes ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
FragmentationChargeDensity.cpp 3.5 KB ​ 5c867e   13 years FrederikHeber Added new SetValue Eigenvalues to just add up the set of eigenvalues. …
FragmentationChargeDensity.hpp 2.2 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
FragmentationLongRangeResults.cpp 8.8 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
FragmentationLongRangeResults.hpp 4.1 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
FragmentationResultContainer.cpp 4.0 KB ​ a3427f   13 years FrederikHeber Split FragmentationAutomationAction into calculation and analysis. - …
FragmentationResultContainer.hpp 3.8 KB ​ 55e1bc   13 years FrederikHeber FragmentationResultContainer is serializable. - …
FragmentationShortRangeResults.cpp 4.0 KB ​ e95c8b   13 years FrederikHeber Re-added printing of eigenvalues as histogram. - TEST: added check of …
FragmentationShortRangeResults.hpp 3.2 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Makefile.am 4.3 KB ​ 214240   13 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
MPQCData.cpp 2.9 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
MPQCData.hpp 3.1 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
MPQCData_printKeyNames.hpp 2.6 KB ​ a3fc46   13 years FrederikHeber FIX: Fixed printKeyName inclusions a bit. - they are now inline functions.
MPQCDataFused.hpp 1.3 KB ​ 5c867e   13 years FrederikHeber Added new SetValue Eigenvalues to just add up the set of eigenvalues. …
MPQCDataMap.hpp 4.4 KB ​ 5c867e   13 years FrederikHeber Added new SetValue Eigenvalues to just add up the set of eigenvalues. …
VMGData.cpp 1.3 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
VMGData.hpp 1.1 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
VMGData_printKeyNames.hpp 2.4 KB ​ a3fc46   13 years FrederikHeber FIX: Fixed printKeyName inclusions a bit. - they are now inline functions.
VMGDataFused.hpp 920 bytes ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
VMGDataMap.hpp 2.0 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
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