source: src/Descriptors@ 361805

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 61c364   13 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
AtomDescriptor.cpp 4.6 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
AtomDescriptor.hpp 3.5 KB 4824045   13 years FrederikHeber FIX: forward declaration of World is unnecessary in AtomDescriptor.
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 57f743   13 years FrederikHeber FIX: AtomIdDescriptor was not using internal_iterator but full …
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 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
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 1.9 KB ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet
AtomOfMoleculeSelectionDescriptor.hpp 407 bytes 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomOfMoleculeSelectionDescriptor_impl.hpp 814 bytes ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet
AtomOrderDescriptor.cpp 1.9 KB 61c364   13 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
AtomOrderDescriptor.hpp 365 bytes 61c364   13 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
AtomOrderDescriptor_impl.hpp 559 bytes 61c364   13 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
AtomSelectionDescriptor.cpp 1.5 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
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 1.9 KB d927ab   13 years FrederikHeber Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell
AtomShapeDescriptor.hpp 401 bytes d927ab   13 years FrederikHeber Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell
AtomShapeDescriptor_impl.hpp 659 bytes d927ab   13 years FrederikHeber Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell
AtomsWithinDistanceOfDescriptor.cpp 2.1 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
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 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
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 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
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 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
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 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
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 1007 bytes ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet
MoleculeNameDescriptor.hpp 404 bytes 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeNameDescriptor_impl.hpp 510 bytes ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet
MoleculeOfAtomSelectionDescriptor.cpp 2.2 KB ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet
MoleculeOfAtomSelectionDescriptor.hpp 415 bytes 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOfAtomSelectionDescriptor_impl.hpp 836 bytes ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet
MoleculeOrderDescriptor.cpp 2.0 KB 12c4cb   13 years FrederikHeber FIX: MoleculeOrderDescriptor was not working correctly. - added …
MoleculeOrderDescriptor.hpp 399 bytes 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOrderDescriptor_impl.hpp 620 bytes ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet
MoleculePtrDescriptor.cpp 1.0 KB ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet
MoleculePtrDescriptor.hpp 398 bytes 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculePtrDescriptor_impl.hpp 516 bytes ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet
MoleculeSelectionDescriptor.cpp 1.7 KB 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
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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