source: src/Actions/SelectionAction/Molecules@ d93d2c

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
../
AllMoleculesAction.cpp 2.8 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
AllMoleculesAction.def 1.0 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
AllMoleculesAction.hpp 364 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ClearAllMoleculesAction.cpp 2.8 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
ClearAllMoleculesAction.def 1.0 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
ClearAllMoleculesAction.hpp 388 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
InvertMoleculesAction.cpp 2.7 KB ​ b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
InvertMoleculesAction.def 993 bytes ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
InvertMoleculesAction.hpp 379 bytes ​ ebc499   13 years FrederikHeber Added InvertMoleculesAction and InvertAtomsAction. - World has two …
MoleculeByFormulaAction.cpp 3.2 KB ​ 1259df   9 years FrederikHeber Replaced World::getAllMolecules() wherever possible by const version.
MoleculeByFormulaAction.def 1.2 KB ​ 1259df   9 years FrederikHeber Replaced World::getAllMolecules() wherever possible by const version.
MoleculeByFormulaAction.hpp 385 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeByIdAction.cpp 4.1 KB ​ 63fb7a   9 years FrederikHeber Replaced getMolecule() by const access version where possible. - so …
MoleculeByIdAction.def 1.3 KB ​ d7cad1   10 years FrederikHeber Extended selection action for Molecule ids to multiple ids.
MoleculeByIdAction.hpp 360 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeByNameAction.cpp 3.0 KB ​ 1259df   9 years FrederikHeber Replaced World::getAllMolecules() wherever possible by const version.
MoleculeByNameAction.def 1.2 KB ​ 1259df   9 years FrederikHeber Replaced World::getAllMolecules() wherever possible by const version.
MoleculeByNameAction.hpp 370 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeByOrderAction.cpp 2.9 KB ​ 63fb7a   9 years FrederikHeber Replaced getMolecule() by const access version where possible. - so …
MoleculeByOrderAction.def 1.1 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
MoleculeByOrderAction.hpp 375 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOfAtomAction.cpp 2.9 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
MoleculeOfAtomAction.def 1.0 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
MoleculeOfAtomAction.hpp 373 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
NotAllMoleculesAction.cpp 2.8 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
NotAllMoleculesAction.def 1.0 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
NotAllMoleculesAction.hpp 378 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
NotMoleculeByFormulaAction.cpp 3.3 KB ​ 1259df   9 years FrederikHeber Replaced World::getAllMolecules() wherever possible by const version.
NotMoleculeByFormulaAction.def 1.2 KB ​ 1259df   9 years FrederikHeber Replaced World::getAllMolecules() wherever possible by const version.
NotMoleculeByFormulaAction.hpp 400 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
NotMoleculeByIdAction.cpp 4.1 KB ​ 63fb7a   9 years FrederikHeber Replaced getMolecule() by const access version where possible. - so …
NotMoleculeByIdAction.def 1.3 KB ​ d7cad1   10 years FrederikHeber Extended selection action for Molecule ids to multiple ids.
NotMoleculeByIdAction.hpp 375 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
NotMoleculeByNameAction.cpp 3.1 KB ​ 1259df   9 years FrederikHeber Replaced World::getAllMolecules() wherever possible by const version.
NotMoleculeByNameAction.def 1.2 KB ​ 1259df   9 years FrederikHeber Replaced World::getAllMolecules() wherever possible by const version.
NotMoleculeByNameAction.hpp 385 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
NotMoleculeByOrderAction.cpp 2.9 KB ​ 63fb7a   9 years FrederikHeber Replaced getMolecule() by const access version where possible. - so …
NotMoleculeByOrderAction.def 1.2 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
NotMoleculeByOrderAction.hpp 389 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
NotMoleculeOfAtomAction.cpp 2.9 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
NotMoleculeOfAtomAction.def 1.0 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
NotMoleculeOfAtomAction.hpp 388 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
PopMoleculesAction.cpp 2.6 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
PopMoleculesAction.def 1.0 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
PopMoleculesAction.hpp 360 bytes ​ a84e8d   10 years FrederikHeber Added Push/PopMolecules selection action. - added push-molecule to …
PushMoleculesAction.cpp 2.0 KB ​ a84e8d   10 years FrederikHeber Added Push/PopMolecules selection action. - added push-molecule to …
PushMoleculesAction.def 946 bytes ​ a84e8d   10 years FrederikHeber Added Push/PopMolecules selection action. - added push-molecule to …
PushMoleculesAction.hpp 365 bytes ​ a84e8d   10 years FrederikHeber Added Push/PopMolecules selection action. - added push-molecule to …
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