source: src/Descriptors@ a4dee7

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 Candidate_v1.7.0 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 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
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 802 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeSelectionDescriptor.hpp 389 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeSelectionDescriptor.cpp 2.3 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculePtrDescriptor_impl.hpp 516 bytes ​ ea7a50   14 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
MoleculePtrDescriptor.hpp 398 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculePtrDescriptor.cpp 1.6 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeOrderDescriptor_impl.hpp 620 bytes ​ ea7a50   14 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
MoleculeOrderDescriptor.hpp 399 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOrderDescriptor.cpp 2.6 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeOfAtomSelectionDescriptor_impl.hpp 836 bytes ​ ea7a50   14 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
MoleculeOfAtomSelectionDescriptor.hpp 415 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOfAtomSelectionDescriptor.cpp 2.9 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeNameDescriptor_impl.hpp 510 bytes ​ ea7a50   14 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
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 ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeIdDescriptor_impl.hpp 579 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeIdDescriptor.hpp 395 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeIdDescriptor.cpp 2.0 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeFormulaDescriptor_impl.hpp 655 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeFormulaDescriptor.hpp 509 bytes ​ b88fe4   15 years FrederikHeber Removed Exceptions/FormulaStringParseException. - is now …
MoleculeFormulaDescriptor.cpp 1.8 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeDescriptor_impl.hpp 4.3 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeDescriptor.hpp 3.8 KB ​ feb5d0   13 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
MoleculeDescriptor.cpp 5.7 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
DescriptorBase_impl.hpp 1.9 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
DescriptorBase.hpp 2.4 KB ​ feb5d0   13 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
AtomTypeDescriptor_impl.hpp 580 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
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 ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomsWithinDistanceOfDescriptor_impl.hpp 818 bytes ​ 7afb77   14 years FrederikHeber Added AtomsWithinDistanceOf descriptor. - this is basically just a …
AtomsWithinDistanceOfDescriptor.hpp 470 bytes ​ 7afb77   14 years FrederikHeber Added AtomsWithinDistanceOf descriptor. - this is basically just a …
AtomsWithinDistanceOfDescriptor.cpp 2.7 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomShapeDescriptor_impl.hpp 659 bytes ​ d927ab   14 years FrederikHeber Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell …
AtomShapeDescriptor.hpp 401 bytes ​ d927ab   14 years FrederikHeber Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell …
AtomShapeDescriptor.cpp 2.6 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomSelectionDescriptor_impl.hpp 738 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSelectionDescriptor.hpp 361 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSelectionDescriptor.cpp 2.2 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomOrderDescriptor_impl.hpp 559 bytes ​ 61c364   14 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
AtomOrderDescriptor.hpp 365 bytes ​ 61c364   14 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
AtomOrderDescriptor.cpp 2.5 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomOfMoleculeSelectionDescriptor_impl.hpp 814 bytes ​ ea7a50   14 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
AtomOfMoleculeSelectionDescriptor.hpp 407 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomOfMoleculeSelectionDescriptor.cpp 2.5 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomOfMoleculeDescriptor_impl.hpp 500 bytes ​ b49568   14 years FrederikHeber Added new descriptor AtomOfMolecule. - also added new unit test function.
AtomOfMoleculeDescriptor.hpp 397 bytes ​ b49568   14 years FrederikHeber Added new descriptor AtomOfMolecule. - also added new unit test function.
AtomOfMoleculeDescriptor.cpp 1.8 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomIdDescriptor_impl.hpp 519 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomIdDescriptor.hpp 356 bytes ​ 5930bc   14 years FrederikHeber FIX: AtomIdDescriptor just needs types.hpp include.
AtomIdDescriptor.cpp 1.9 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomDescriptor_impl.hpp 4.0 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomDescriptor.hpp 3.6 KB ​ feb5d0   13 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
AtomDescriptor.cpp 5.2 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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