source: src/Descriptors@ 92c52f

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 Candidate_v1.7.0 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
../
AtomDescriptor.cpp 4.2 KB ​ 8cce2b   15 years Till Crueger Made the MoleculeDescriptor and AtomDescriptor use faster …
AtomDescriptor.hpp 3.4 KB ​ 4d72e4   15 years Till Crueger Made the World use the new mixin for sets of atoms
AtomDescriptor_impl.hpp 3.9 KB ​ 8cce2b   15 years Till Crueger Made the MoleculeDescriptor and AtomDescriptor use faster …
AtomIdDescriptor.cpp 934 bytes ​ 41aa39   15 years Till Crueger Made MoleculeIdDescriptor and AtomIdDescriptor faster by avoiding copy …
AtomIdDescriptor.hpp 285 bytes ​ 7042f45   16 years Till Crueger Changed the type of AtomIds and MoleculeIds to an opaque type
AtomIdDescriptor_impl.hpp 449 bytes ​ 24a5e0   16 years Till Crueger Added -Wall flag and fixed several small hickups
AtomSelectionDescriptor.cpp 1.2 KB ​ 952f38   15 years FrederikHeber created LibMolecuilderHelpers. - is shared - renamed log.[ch]pp -> …
AtomSelectionDescriptor.hpp 291 bytes ​ 48dcbd   15 years Till Crueger Added descriptors that allow description of all selected atoms
AtomSelectionDescriptor_impl.hpp 668 bytes ​ 48dcbd   15 years Till Crueger Added descriptors that allow description of all selected atoms
AtomShapeDescriptor.cpp 726 bytes ​ 7a7ad1   15 years FrederikHeber Added AtomShapeDescriptor.
AtomShapeDescriptor.hpp 314 bytes ​ 7a7ad1   15 years FrederikHeber Added AtomShapeDescriptor.
AtomShapeDescriptor_impl.hpp 513 bytes ​ 7a7ad1   15 years FrederikHeber Added AtomShapeDescriptor.
AtomTypeDescriptor.cpp 838 bytes ​ 112b09   15 years Till Crueger Added #include "Helpers/MemDebug.hpp" to all .cpp files
AtomTypeDescriptor.hpp 323 bytes ​ ead4e6   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
AtomTypeDescriptor_impl.hpp 510 bytes ​ ead4e6   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
DescriptorBase.hpp 2.2 KB ​ 6e97e5   16 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
DescriptorBase_impl.hpp 1.9 KB ​ 6e97e5   16 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
MoleculeDescriptor.cpp 4.8 KB ​ 8cce2b   15 years Till Crueger Made the MoleculeDescriptor and AtomDescriptor use faster …
MoleculeDescriptor.hpp 3.7 KB ​ 6e97e5   16 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
MoleculeDescriptor_impl.hpp 4.2 KB ​ 8cce2b   15 years Till Crueger Made the MoleculeDescriptor and AtomDescriptor use faster …
MoleculeFormulaDescriptor.cpp 864 bytes ​ 6e7147   15 years Till Crueger Added a Descriptor that allows querying molecules by their Formula
MoleculeFormulaDescriptor.hpp 451 bytes ​ 6e7147   15 years Till Crueger Added a Descriptor that allows querying molecules by their Formula
MoleculeFormulaDescriptor_impl.hpp 585 bytes ​ 6e7147   15 years Till Crueger Added a Descriptor that allows querying molecules by their Formula
MoleculeIdDescriptor.cpp 1.0 KB ​ 41aa39   15 years Till Crueger Made MoleculeIdDescriptor and AtomIdDescriptor faster by avoiding copy …
MoleculeIdDescriptor.hpp 317 bytes ​ 57adc7   16 years Till Crueger Added methods to query Molecules by ID
MoleculeIdDescriptor_impl.hpp 509 bytes ​ 57adc7   16 years Till Crueger Added methods to query Molecules by ID
MoleculeNameDescriptor.cpp 1.1 KB ​ d6e719   15 years FrederikHeber BUGFIX: some Molecule...Descriptors::find() function copied the …
MoleculeNameDescriptor.hpp 326 bytes ​ 31b09e   15 years FrederikHeber Added new MoleculeDescriptor by name. - molecule Ids are rather …
MoleculeNameDescriptor_impl.hpp 523 bytes ​ 31b09e   15 years FrederikHeber Added new MoleculeDescriptor by name. - molecule Ids are rather …
MoleculePtrDescriptor.cpp 1.1 KB ​ d6e719   15 years FrederikHeber BUGFIX: some Molecule...Descriptors::find() function copied the …
MoleculePtrDescriptor.hpp 320 bytes ​ e30ce8   15 years FrederikHeber Case 'd' is now handled by CommandLineUI (RepeatBoxAction). - …
MoleculePtrDescriptor_impl.hpp 529 bytes ​ e30ce8   15 years FrederikHeber Case 'd' is now handled by CommandLineUI (RepeatBoxAction). - …
MoleculeSelectionDescriptor.cpp 1.3 KB ​ 952f38   15 years FrederikHeber created LibMolecuilderHelpers. - is shared - renamed log.[ch]pp -> …
MoleculeSelectionDescriptor.hpp 319 bytes ​ 818eda   15 years FrederikHeber Till forgot to add new MoleculeSelectionDescriptor files.
MoleculeSelectionDescriptor_impl.hpp 732 bytes ​ 818eda   15 years FrederikHeber Till forgot to add new MoleculeSelectionDescriptor files.
SelectiveIterator.hpp 1.7 KB ​ 6e97e5   16 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
SelectiveIterator_impl.hpp 4.8 KB ​ 952f38   15 years FrederikHeber created LibMolecuilderHelpers. - is shared - renamed log.[ch]pp -> …
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