source: src/Descriptors@ a0064e

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 a0064e   14 years FrederikHeber Moved stuff in src/Helpers and src/Patterns out to stand-alone project …
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 a0064e   14 years FrederikHeber Moved stuff in src/Helpers and src/Patterns out to stand-alone project …
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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