source: src/Graph@ 4a187d

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 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
../
unittests a7aebd   10 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
AdjacencyList.cpp 9.3 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
AdjacencyList.hpp 2.5 KB ​ 3aa8a5   12 years FrederikHeber REFACTOR: AdjacencyList now just contains a single internal map. - …
BondGraph.cpp 18.1 KB ​ 0763ce   10 years FrederikHeber Added BondGraph::checkBondDegree, FragmentationAction only resets …
BondGraph.hpp 20.1 KB ​ e3e52a   9 years FrederikHeber FIX: BondGraph::Createdjacency compare atoms on position in memory. - …
BuildInducedSubgraph.cpp 3.2 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
BuildInducedSubgraph.hpp 1.2 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
ConnectedSubgraph.cpp 2.2 KB ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
ConnectedSubgraph.hpp 714 bytes ​ 09ac12   14 years FrederikHeber Added new class ConnectedSubgraph. - inherits list<atom *>. - will be …
CyclicStructureAnalysis.cpp 20.0 KB ​ 83cc3e   10 years FrederikHeber FIX: CyclicStructureAnalysis did not robustly detect all cycles. - it …
CyclicStructureAnalysis.hpp 2.1 KB ​ 83cc3e   10 years FrederikHeber FIX: CyclicStructureAnalysis did not robustly detect all cycles. - it …
DepthFirstSearchAnalysis.cpp 17.5 KB ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
DepthFirstSearchAnalysis.hpp 5.0 KB ​ 88c8ec   12 years FrederikHeber REFACTOR: Replaced all "bond *" appearances by bond::ptr. - this is …
ListOfLocalAtoms.hpp 509 bytes ​ 6d551c   12 years FrederikHeber ListOfLocalAtoms is now a map, inherited into a distinct class. - …
Makefile.am 2.9 KB ​ 06804b   10 years FrederikHeber Removed molecule::AddHydrogenReplacement() and BreadthFirstSearchAdd. …
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