source: src/Fragmentation/Summation@ a3427f

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 19c50e   13 years FrederikHeber IndexSetContainer now treats super set specially. - The super set …
SetValues fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Converter fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Containers a3427f   13 years FrederikHeber Split FragmentationAutomationAction into calculation and analysis. - …
ZeroInstance.hpp 587 bytes ​ beb16e   13 years FrederikHeber Added template function ZeroInstance to have zero value in …
writeTable.hpp 1.7 KB ​ bf12d1   13 years FrederikHeber FIX: WriteTable might fail because of size_t difference. - …
ValuePrinter.hpp 1.3 KB ​ 27afbf   13 years FrederikHeber FragmentationAutomationAction now prints table of results for energy, …
SumUpPerLevel.hpp 1.5 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Summator.hpp 6.6 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Summation_impl.hpp 2.5 KB ​ ff9963   13 years FrederikHeber (Orthogonal)Summation now goes level-wise. - print(Orthogonal)Sum go …
Summation.hpp 1.7 KB ​ 3102010   13 years FrederikHeber Getter (Orthogonal)Summation::getSetVales() added. - this is actually …
SubsetMap.hpp 3.5 KB ​ 19c50e   13 years FrederikHeber IndexSetContainer now treats super set specially. - The super set …
SubsetMap.cpp 7.5 KB ​ c1a221   13 years FrederikHeber FIX: SubsetMap::getMaximumSetLevel() did not catch empty Lookup table. …
SortedVector.hpp 4.3 KB ​ 19c50e   13 years FrederikHeber IndexSetContainer now treats super set specially. - The super set …
SetValueMap.hpp 3.5 KB ​ 07266b   13 years FrederikHeber Added SetValueMap::getConstValue() for getting const reference to SetValue.
SetValue.hpp 3.9 KB ​ c40e15d   13 years FrederikHeber Added Summation, Summator, and printSum for non-orthogonal Summation. …
printKeyNames.hpp 732 bytes ​ 1f66c7   13 years FrederikHeber Renamed and extracted namespace FusionKeyNames -> printKeyNames. - …
OrthogonalSumUpPerLevel.hpp 1.6 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
OrthogonalSummator.hpp 6.8 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
OrthogonalSummation_impl.hpp 2.6 KB ​ beb16e   13 years FrederikHeber Added template function ZeroInstance to have zero value in …
OrthogonalSummation.hpp 1.7 KB ​ 3102010   13 years FrederikHeber Getter (Orthogonal)Summation::getSetVales() added. - this is actually …
Makefile.am 4.2 KB ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
IndexSetContainer.hpp 3.0 KB ​ 19c50e   13 years FrederikHeber IndexSetContainer now treats super set specially. - The super set …
IndexSetContainer.cpp 3.5 KB ​ 19c50e   13 years FrederikHeber IndexSetContainer now treats super set specially. - The super set …
IndexSet.hpp 1.0 KB ​ 146c26d   13 years FrederikHeber Added class IndexSet and unit test. - IndexSet contains the set of …
IndexSet.cpp 3.7 KB ​ 146c26d   13 years FrederikHeber Added class IndexSet and unit test. - IndexSet contains the set of …
HeaderPrinter.hpp 1.1 KB ​ 20b3df   13 years FrederikHeber Added HeaderPrinter with templated operator() for mpl::for_each to …
AllLevelSummator.hpp 4.1 KB ​ 79398d   13 years FrederikHeber Extended map<IndexSet, MapType> in FragmentResults to a pair of values …
AllLevelOrthogonalSummator.hpp 4.2 KB ​ 79398d   13 years FrederikHeber Extended map<IndexSet, MapType> in FragmentResults to a pair of values …
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