source: src/Fragmentation/Summation@ 9ff818

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults 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_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 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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Containers 9ff818   9 years FrederikHeber MPQCJob and VMGJob contain reached and desired accuracy. - both set …
Converter 94db13   9 years FrederikHeber Again changes to obtain correct longrange forces, also forces are …
SetValues d200ae   9 years FrederikHeber Added new SetValues FragmentForces. - struct is particle_forces used …
unittests 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
AllLevelOrthogonalSummator.hpp 4.3 KB ​ 675cd6   11 years FrederikHeber (Orthogonal)Summator are notified via out-of-range matrixnr to omit …
AllLevelSummator.hpp 4.2 KB ​ 675cd6   11 years FrederikHeber (Orthogonal)Summator are notified via out-of-range matrixnr to omit …
HeaderPrinter.hpp 1.1 KB ​ 47cee7   11 years FrederikHeber Writing out energy file with value and contribution per index set - …
IndexSet.cpp 3.7 KB ​ 146c26d   12 years FrederikHeber Added class IndexSet and unit test. - IndexSet contains the set of …
IndexSet.hpp 1.9 KB ​ c8d13f5   11 years FrederikHeber Summed up results are now handed-over to FragmentationResultContainer …
IndexSetContainer.cpp 4.7 KB ​ a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
IndexSetContainer.hpp 3.9 KB ​ 781408   12 years FrederikHeber FIX: Added inline comparators for IndexSet::ptr, fixed …
Makefile.am 3.9 KB ​ c20839   9 years FrederikHeber FIX: Shared libraries's Makefile.am rules are now consistent. - …
OrthogonalSummation.hpp 1.7 KB ​ 3102010   12 years FrederikHeber Getter (Orthogonal)Summation::getSetVales() added. - this is actually …
OrthogonalSummation_impl.hpp 2.7 KB ​ a3fc46   12 years FrederikHeber FIX: Fixed printKeyName inclusions a bit. - they are now inline functions.
OrthogonalSummator.hpp 7.0 KB ​ 675cd6   11 years FrederikHeber (Orthogonal)Summator are notified via out-of-range matrixnr to omit …
OrthogonalSumUpPerLevel.hpp 1.6 KB ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
printKeyNames.hpp 732 bytes ​ 1f66c7   12 years FrederikHeber Renamed and extracted namespace FusionKeyNames -> printKeyNames. - …
SetValue.hpp 4.4 KB ​ 58952a   11 years FrederikHeber SetValue treats ZeroInstance as value special. - ZeroInstance in …
SetValueMap.hpp 3.5 KB ​ 07266b   12 years FrederikHeber Added SetValueMap::getConstValue() for getting const reference to SetValue.
SortedVector.hpp 4.3 KB ​ 19c50e   12 years FrederikHeber IndexSetContainer now treats super set specially. - The super set …
SubsetMap.cpp 7.6 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
SubsetMap.hpp 3.5 KB ​ 19c50e   12 years FrederikHeber IndexSetContainer now treats super set specially. - The super set …
Summation.hpp 1.7 KB ​ 3102010   12 years FrederikHeber Getter (Orthogonal)Summation::getSetVales() added. - this is actually …
Summation_impl.hpp 2.5 KB ​ 675cd6   11 years FrederikHeber (Orthogonal)Summator are notified via out-of-range matrixnr to omit …
Summator.hpp 6.8 KB ​ 675cd6   11 years FrederikHeber (Orthogonal)Summator are notified via out-of-range matrixnr to omit …
SumUpPerLevel.hpp 1.5 KB ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
ValuePrinter.hpp 1.3 KB ​ 47cee7   11 years FrederikHeber Writing out energy file with value and contribution per index set - …
writeIndexedTable.hpp 2.8 KB ​ c8d13f5   11 years FrederikHeber Summed up results are now handed-over to FragmentationResultContainer …
writeTable.hpp 1.7 KB ​ 47cee7   11 years FrederikHeber Writing out energy file with value and contribution per index set - …
ZeroInstance.hpp 854 bytes ​ 58952a   11 years FrederikHeber SetValue treats ZeroInstance as value special. - ZeroInstance in …
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