source: src/Graph@ b4f72c

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 06f41f3   12 years FrederikHeber CheckAgainstAdjacencyFile now works on given vector of atomids. - …
BondGraph.cpp 6.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
BondGraph.hpp 19.6 KB ​ 108968   13 years FrederikHeber FIX: Rewrite of BondGraph's CreateAdjacency() and …
BreadthFirstSearchAdd.cpp 7.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
BreadthFirstSearchAdd.hpp 2.3 KB ​ 07a47e   13 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
BuildInducedSubgraph.cpp 3.1 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
BuildInducedSubgraph.hpp 1.2 KB ​ 2d4334   14 years FrederikHeber Moved BuildInducedSubgraph from molecule into functor in Graph/. - …
CheckAgainstAdjacencyFile.cpp 8.7 KB ​ 06f41f3   12 years FrederikHeber CheckAgainstAdjacencyFile now works on given vector of atomids. - …
CheckAgainstAdjacencyFile.hpp 1.6 KB ​ 06f41f3   12 years FrederikHeber CheckAgainstAdjacencyFile now works on given vector of atomids. - …
ConnectedSubgraph.cpp 2.4 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ConnectedSubgraph.hpp 714 bytes ​ 09ac12   14 years FrederikHeber Added new class ConnectedSubgraph. - inherits list<atom *>. - will be …
CyclicStructureAnalysis.cpp 16.3 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
CyclicStructureAnalysis.hpp 1.6 KB ​ 07a47e   13 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
DepthFirstSearchAnalysis.cpp 17.5 KB ​ 6d551c   12 years FrederikHeber ListOfLocalAtoms is now a map, inherited into a distinct class. - …
DepthFirstSearchAnalysis.hpp 5.0 KB ​ 6d551c   12 years FrederikHeber ListOfLocalAtoms is now a map, inherited into a distinct class. - …
ListOfLocalAtoms.hpp 509 bytes ​ 6d551c   12 years FrederikHeber ListOfLocalAtoms is now a map, inherited into a distinct class. - …
Makefile.am 3.0 KB ​ 6d551c   12 years FrederikHeber ListOfLocalAtoms is now a map, inherited into a distinct class. - …
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