source: src/Descriptors@ e215c1

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 bbab87   13 years FrederikHeber Added test for new descriptor AtomsWithinDistanceOf to …
AtomDescriptor.cpp 4.6 KB ​ 02ce36   13 years FrederikHeber We now require CodePatterns 1.2.0. - this is due to the updated …
AtomDescriptor.hpp 3.5 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomDescriptor_impl.hpp 4.0 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomIdDescriptor.cpp 1.2 KB ​ 02ce36   13 years FrederikHeber We now require CodePatterns 1.2.0. - this is due to the updated …
AtomIdDescriptor.hpp 356 bytes ​ 5930bc   13 years FrederikHeber FIX: AtomIdDescriptor just needs types.hpp include.
AtomIdDescriptor_impl.hpp 519 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomOfMoleculeDescriptor.cpp 1.1 KB ​ b49568   13 years FrederikHeber Added new descriptor AtomOfMolecule. - also added new unit test function.
AtomOfMoleculeDescriptor.hpp 397 bytes ​ b49568   13 years FrederikHeber Added new descriptor AtomOfMolecule. - also added new unit test function.
AtomOfMoleculeDescriptor_impl.hpp 500 bytes ​ b49568   13 years FrederikHeber Added new descriptor AtomOfMolecule. - also added new unit test function.
AtomOfMoleculeSelectionDescriptor.cpp 1.8 KB ​ adb5cda   13 years FrederikHeber Removed typedef molecule::atomSet and some commented-out, deprecated …
AtomOfMoleculeSelectionDescriptor.hpp 407 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomOfMoleculeSelectionDescriptor_impl.hpp 767 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSelectionDescriptor.cpp 1.5 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
AtomSelectionDescriptor.hpp 361 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSelectionDescriptor_impl.hpp 738 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomShapeDescriptor.cpp 955 bytes ​ 6f0841   13 years FrederikHeber Shifted all modules related to atoms into own subfolder src/Atom/ - …
AtomShapeDescriptor.hpp 400 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomShapeDescriptor_impl.hpp 594 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomsWithinDistanceOfDescriptor.cpp 2.1 KB ​ 7afb77   13 years FrederikHeber Added AtomsWithinDistanceOf descriptor. - this is basically just a …
AtomsWithinDistanceOfDescriptor.hpp 470 bytes ​ 7afb77   13 years FrederikHeber Added AtomsWithinDistanceOf descriptor. - this is basically just a …
AtomsWithinDistanceOfDescriptor_impl.hpp 818 bytes ​ 7afb77   13 years FrederikHeber Added AtomsWithinDistanceOf descriptor. - this is basically just a …
AtomTypeDescriptor.cpp 1.1 KB ​ 6f0841   13 years FrederikHeber Shifted all modules related to atoms into own subfolder src/Atom/ - …
AtomTypeDescriptor.hpp 393 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomTypeDescriptor_impl.hpp 580 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
DescriptorBase.hpp 2.2 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
DescriptorBase_impl.hpp 1.9 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeDescriptor.cpp 5.1 KB ​ 02ce36   13 years FrederikHeber We now require CodePatterns 1.2.0. - this is due to the updated …
MoleculeDescriptor.hpp 3.8 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeDescriptor_impl.hpp 4.3 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeFormulaDescriptor.cpp 1.2 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
MoleculeFormulaDescriptor.hpp 509 bytes ​ b88fe4   14 years FrederikHeber Removed Exceptions/FormulaStringParseException. - is now …
MoleculeFormulaDescriptor_impl.hpp 655 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeIdDescriptor.cpp 1.4 KB ​ 02ce36   13 years FrederikHeber We now require CodePatterns 1.2.0. - this is due to the updated …
MoleculeIdDescriptor.hpp 395 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeIdDescriptor_impl.hpp 579 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeNameDescriptor.cpp 1.6 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
MoleculeNameDescriptor.hpp 404 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeNameDescriptor_impl.hpp 593 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOfAtomSelectionDescriptor.cpp 2.2 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
MoleculeOfAtomSelectionDescriptor.hpp 415 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOfAtomSelectionDescriptor_impl.hpp 797 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOrderDescriptor.cpp 1.8 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
MoleculeOrderDescriptor.hpp 399 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOrderDescriptor_impl.hpp 580 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculePtrDescriptor.cpp 1.4 KB ​ 02ce36   13 years FrederikHeber We now require CodePatterns 1.2.0. - this is due to the updated …
MoleculePtrDescriptor.hpp 398 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculePtrDescriptor_impl.hpp 599 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeSelectionDescriptor.cpp 1.7 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
MoleculeSelectionDescriptor.hpp 389 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeSelectionDescriptor_impl.hpp 802 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SelectiveIterator.hpp 1.7 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SelectiveIterator_impl.hpp 4.8 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
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