source: src/Descriptors@ f844ef

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 6c9adc   14 years FrederikHeber Moved MoleculeDescriptorTest to …
AtomDescriptor.cpp 4.5 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
AtomDescriptor.hpp 3.4 KB ​ 4d72e4   14 years Till Crueger Made the World use the new mixin for sets of atoms
AtomDescriptor_impl.hpp 3.9 KB ​ 8cce2b   14 years Till Crueger Made the MoleculeDescriptor and AtomDescriptor use faster …
AtomIdDescriptor.cpp 1.2 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
AtomIdDescriptor.hpp 293 bytes ​ e4fe8d   14 years FrederikHeber Moved defs.?pp to subdir (and library) Helpers. - hence, include had …
AtomIdDescriptor_impl.hpp 449 bytes ​ 24a5e0   15 years Till Crueger Added -Wall flag and fixed several small hickups
AtomOfMoleculeSelectionDescriptor.cpp 1.9 KB ​ c42e60   14 years FrederikHeber Two new descriptors: AtomOfMoleculeSelection, MoleculeOfAtomSelection. …
AtomOfMoleculeSelectionDescriptor.hpp 337 bytes ​ c42e60   14 years FrederikHeber Two new descriptors: AtomOfMoleculeSelection, MoleculeOfAtomSelection. …
AtomOfMoleculeSelectionDescriptor_impl.hpp 697 bytes ​ c42e60   14 years FrederikHeber Two new descriptors: AtomOfMoleculeSelection, MoleculeOfAtomSelection. …
AtomSelectionDescriptor.cpp 1.5 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
AtomSelectionDescriptor.hpp 291 bytes ​ 48dcbd   14 years Till Crueger Added descriptors that allow description of all selected atoms
AtomSelectionDescriptor_impl.hpp 668 bytes ​ 48dcbd   14 years Till Crueger Added descriptors that allow description of all selected atoms
AtomShapeDescriptor.cpp 940 bytes ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
AtomShapeDescriptor.hpp 330 bytes ​ e4fe8d   14 years FrederikHeber Moved defs.?pp to subdir (and library) Helpers. - hence, include had …
AtomShapeDescriptor_impl.hpp 524 bytes ​ 7a7ad1   14 years FrederikHeber Added AtomShapeDescriptor.
AtomTypeDescriptor.cpp 1.1 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
AtomTypeDescriptor.hpp 323 bytes ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
AtomTypeDescriptor_impl.hpp 510 bytes ​ ead4e6   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
DescriptorBase.hpp 2.2 KB ​ 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
DescriptorBase_impl.hpp 1.9 KB ​ 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
MoleculeDescriptor.cpp 5.0 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
MoleculeDescriptor.hpp 3.7 KB ​ 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
MoleculeDescriptor_impl.hpp 4.2 KB ​ 8cce2b   14 years Till Crueger Made the MoleculeDescriptor and AtomDescriptor use faster …
MoleculeFormulaDescriptor.cpp 1.2 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
MoleculeFormulaDescriptor.hpp 451 bytes ​ 6e7147   14 years Till Crueger Added a Descriptor that allows querying molecules by their Formula
MoleculeFormulaDescriptor_impl.hpp 585 bytes ​ 6e7147   14 years Till Crueger Added a Descriptor that allows querying molecules by their Formula
MoleculeIdDescriptor.cpp 1.3 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
MoleculeIdDescriptor.hpp 325 bytes ​ e4fe8d   14 years FrederikHeber Moved defs.?pp to subdir (and library) Helpers. - hence, include had …
MoleculeIdDescriptor_impl.hpp 509 bytes ​ 57adc7   15 years Till Crueger Added methods to query Molecules by ID
MoleculeNameDescriptor.cpp 1.6 KB ​ 92d756   14 years FrederikHeber Larger update of selections. - new selections: - …
MoleculeNameDescriptor.hpp 334 bytes ​ e4fe8d   14 years FrederikHeber Moved defs.?pp to subdir (and library) Helpers. - hence, include had …
MoleculeNameDescriptor_impl.hpp 523 bytes ​ 31b09e   15 years FrederikHeber Added new MoleculeDescriptor by name. - molecule Ids are rather …
MoleculeOfAtomSelectionDescriptor.cpp 2.1 KB ​ c42e60   14 years FrederikHeber Two new descriptors: AtomOfMoleculeSelection, MoleculeOfAtomSelection. …
MoleculeOfAtomSelectionDescriptor.hpp 345 bytes ​ c42e60   14 years FrederikHeber Two new descriptors: AtomOfMoleculeSelection, MoleculeOfAtomSelection. …
MoleculeOfAtomSelectionDescriptor_impl.hpp 727 bytes ​ c42e60   14 years FrederikHeber Two new descriptors: AtomOfMoleculeSelection, MoleculeOfAtomSelection. …
MoleculeOrderDescriptor.cpp 1.7 KB ​ 92d756   14 years FrederikHeber Larger update of selections. - new selections: - …
MoleculeOrderDescriptor.hpp 329 bytes ​ 92d756   14 years FrederikHeber Larger update of selections. - new selections: - …
MoleculeOrderDescriptor_impl.hpp 510 bytes ​ 92d756   14 years FrederikHeber Larger update of selections. - new selections: - …
MoleculePtrDescriptor.cpp 1.4 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
MoleculePtrDescriptor.hpp 328 bytes ​ e4fe8d   14 years FrederikHeber Moved defs.?pp to subdir (and library) Helpers. - hence, include had …
MoleculePtrDescriptor_impl.hpp 529 bytes ​ e30ce8   15 years FrederikHeber Case 'd' is now handled by CommandLineUI (RepeatBoxAction). - …
MoleculeSelectionDescriptor.cpp 1.7 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
MoleculeSelectionDescriptor.hpp 319 bytes ​ 818eda   14 years FrederikHeber Till forgot to add new MoleculeSelectionDescriptor files.
MoleculeSelectionDescriptor_impl.hpp 732 bytes ​ 818eda   14 years FrederikHeber Till forgot to add new MoleculeSelectionDescriptor files.
SelectiveIterator.hpp 1.7 KB ​ 6e97e5   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
SelectiveIterator_impl.hpp 4.8 KB ​ 952f38   14 years FrederikHeber created LibMolecuilderHelpers. - is shared - renamed log.[ch]pp -> …
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