source: src/Descriptors@ 67645e

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
../
unittests a58c16   10 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
SelectiveIterator_impl.hpp 4.8 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SelectiveIterator.hpp 1.7 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SelectiveConstIterator_impl.hpp 5.1 KB ​ feb5d0   13 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
SelectiveConstIterator.hpp 1.8 KB ​ feb5d0   13 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
MoleculeSelectionDescriptor_impl.hpp 974 bytes ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeSelectionDescriptor.hpp 389 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeSelectionDescriptor.cpp 3.0 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculePtrDescriptor_impl.hpp 546 bytes ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculePtrDescriptor.hpp 404 bytes ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculePtrDescriptor.cpp 1.7 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeOrderDescriptor_impl.hpp 784 bytes ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeOrderDescriptor.hpp 399 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOrderDescriptor.cpp 3.7 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeOfAtomSelectionDescriptor_impl.hpp 1000 bytes ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeOfAtomSelectionDescriptor.hpp 415 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOfAtomSelectionDescriptor.cpp 4.1 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeNameDescriptor_impl.hpp 528 bytes ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeNameDescriptor.hpp 404 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeNameDescriptor.cpp 1.6 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeIdDescriptor_impl.hpp 693 bytes ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeIdDescriptor.hpp 395 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeIdDescriptor.cpp 2.4 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeFormulaDescriptor_impl.hpp 673 bytes ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeFormulaDescriptor.hpp 509 bytes ​ b88fe4   15 years FrederikHeber Removed Exceptions/FormulaStringParseException. - is now …
MoleculeFormulaDescriptor.cpp 1.9 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeDescriptor_impl.hpp 5.5 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeDescriptor.hpp 4.2 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
MoleculeDescriptor.cpp 7.4 KB ​ 97445f   10 years FrederikHeber World::getMolecules..() now has const versions as well. - this …
DescriptorBase_impl.hpp 3.1 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
DescriptorBase.hpp 2.7 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomTypeDescriptor_impl.hpp 592 bytes ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomTypeDescriptor.hpp 393 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomTypeDescriptor.cpp 1.8 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomsWithinDistanceOfDescriptor_impl.hpp 918 bytes ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomsWithinDistanceOfDescriptor.hpp 470 bytes ​ 7afb77   14 years FrederikHeber Added AtomsWithinDistanceOf descriptor. - this is basically just a …
AtomsWithinDistanceOfDescriptor.cpp 3.4 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomShapeDescriptor_impl.hpp 759 bytes ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomShapeDescriptor.hpp 401 bytes ​ d927ab   14 years FrederikHeber Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell …
AtomShapeDescriptor.cpp 3.6 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomSelectionDescriptor_impl.hpp 888 bytes ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomSelectionDescriptor.hpp 361 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSelectionDescriptor.cpp 2.8 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomOrderDescriptor_impl.hpp 701 bytes ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomOrderDescriptor.hpp 365 bytes ​ 61c364   14 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
AtomOrderDescriptor.cpp 3.5 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomOfMoleculeSelectionDescriptor_impl.hpp 972 bytes ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomOfMoleculeSelectionDescriptor.hpp 407 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomOfMoleculeSelectionDescriptor.cpp 3.4 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomOfMoleculeDescriptor_impl.hpp 512 bytes ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomOfMoleculeDescriptor.hpp 397 bytes ​ b49568   14 years FrederikHeber Added new descriptor AtomOfMolecule. - also added new unit test function.
AtomOfMoleculeDescriptor.cpp 1.8 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomNameDescriptor_impl.hpp 508 bytes ​ a58c16   10 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
AtomNameDescriptor.hpp 376 bytes ​ a58c16   10 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
AtomNameDescriptor.cpp 1.6 KB ​ a58c16   10 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
AtomIdDescriptor_impl.hpp 619 bytes ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomIdDescriptor.hpp 356 bytes ​ 5930bc   14 years FrederikHeber FIX: AtomIdDescriptor just needs types.hpp include.
AtomIdDescriptor.cpp 2.2 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomDescriptor_impl.hpp 5.1 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomDescriptor.hpp 3.9 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
AtomDescriptor.cpp 6.6 KB ​ 795c0f   10 years FrederikHeber World::getAtoms() now has const versions as well. - this in turn …
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