source: src/Fragmentation/Summation/Containers@ 8eafd6

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 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 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 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
../
unittests 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
createMatrixNrLookup.cpp 2.5 KB ​ e0ae58d   11 years FrederikHeber createMatrixNrLookup now requires a ValueMask. - adapted all …
createMatrixNrLookup.hpp 751 bytes ​ e0ae58d   11 years FrederikHeber createMatrixNrLookup now requires a ValueMask. - adapted all …
extractJobIds.hpp 795 bytes ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
FragmentationChargeDensity.cpp 3.2 KB ​ d76d65   11 years FrederikHeber FIX: MPQCDataFragmentMap_t can be summed up in …
FragmentationChargeDensity.hpp 1.9 KB ​ d76d65   11 years FrederikHeber FIX: MPQCDataFragmentMap_t can be summed up in …
FragmentationLongRangeResults.cpp 13.1 KB ​ 0ba27c9   9 years FrederikHeber FragmentationLongRangeResults now takes additional implicit charge …
FragmentationLongRangeResults.hpp 5.1 KB ​ 0ba27c9   9 years FrederikHeber FragmentationLongRangeResults now takes additional implicit charge …
FragmentationResultContainer.cpp 4.4 KB ​ 18ed8c   10 years FrederikHeber All HAVE_VMG also check for HAVE_JOBMARKET. - right now VMG is not …
FragmentationResultContainer.hpp 6.0 KB ​ 18ed8c   10 years FrederikHeber All HAVE_VMG also check for HAVE_JOBMARKET. - right now VMG is not …
FragmentationShortRangeResults.cpp 5.4 KB ​ 94db13   9 years FrederikHeber Again changes to obtain correct longrange forces, also forces are …
FragmentationShortRangeResults.hpp 3.9 KB ​ d76d65   11 years FrederikHeber FIX: MPQCDataFragmentMap_t can be summed up in …
Makefile.am 4.4 KB ​ 3b35e7   10 years FrederikHeber Fixes due to update to Ubuntu 14.04. - subdir-objects is default …
MPQCData.cpp 3.3 KB ​ 9ff818   9 years FrederikHeber MPQCJob and VMGJob contain reached and desired accuracy. - both set …
MPQCData.hpp 3.8 KB ​ 9ff818   9 years FrederikHeber MPQCJob and VMGJob contain reached and desired accuracy. - both set …
MPQCData_printKeyNames.hpp 2.6 KB ​ a3fc46   12 years FrederikHeber FIX: Fixed printKeyName inclusions a bit. - they are now inline functions.
MPQCDataFused.hpp 1.3 KB ​ 94db13   9 years FrederikHeber Again changes to obtain correct longrange forces, also forces are …
MPQCDataMap.hpp 4.4 KB ​ 5c867e   12 years FrederikHeber Added new SetValue Eigenvalues to just add up the set of eigenvalues. …
VMGData.cpp 2.0 KB ​ 7debff   9 years FrederikHeber VMGData additionally stores absolute residual. - we check for …
VMGData.hpp 2.0 KB ​ 7debff   9 years FrederikHeber VMGData additionally stores absolute residual. - we check for …
VMGData_printKeyNames.hpp 2.6 KB ​ ff347f   9 years FrederikHeber Added gathering of full and longrange forces into extra file. - added …
VMGDataFused.hpp 1.1 KB ​ ff347f   9 years FrederikHeber Added gathering of full and longrange forces into extra file. - added …
VMGDataMap.hpp 3.3 KB ​ ff347f   9 years FrederikHeber Added gathering of full and longrange forces into extra file. - added …
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