source: src/Descriptors@ 5f612ee

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
../
SelectiveIterator_impl.hpp 4.8 KB 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
SelectiveIterator.hpp 1.7 KB 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
MoleculeIdDescriptor_impl.hpp 509 bytes 57adc7   15 years Till Crueger Added methods to query Molecules by ID
MoleculeIdDescriptor.hpp 317 bytes 57adc7   15 years Till Crueger Added methods to query Molecules by ID
MoleculeIdDescriptor.cpp 985 bytes 57adc7   15 years Till Crueger Added methods to query Molecules by ID
MoleculeDescriptor_impl.hpp 4.2 KB 1c51c8   15 years Till Crueger Added methods for querying molecules using descriptors
MoleculeDescriptor.hpp 3.7 KB 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
MoleculeDescriptor.cpp 4.5 KB 23b547   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
DescriptorBase_impl.hpp 1.9 KB 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
DescriptorBase.hpp 2.2 KB 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
AtomTypeDescriptor_impl.hpp 510 bytes ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
AtomTypeDescriptor.hpp 323 bytes ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
AtomTypeDescriptor.cpp 805 bytes ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
AtomIdDescriptor_impl.hpp 449 bytes 24a5e0   15 years Till Crueger Added -Wall flag and fixed several small hickups
AtomIdDescriptor.hpp 285 bytes 7042f45   15 years Till Crueger Changed the type of AtomIds and MoleculeIds to an opaque type
AtomIdDescriptor.cpp 853 bytes 24a5e0   15 years Till Crueger Added -Wall flag and fixed several small hickups
AtomDescriptor_impl.hpp 3.9 KB dbb474   15 years Till Crueger Improved Doxygen documentation
AtomDescriptor.hpp 3.4 KB 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
AtomDescriptor.cpp 4.0 KB 23b547   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
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