source: src/Actions/MoleculeAction@ 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
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BondFileAction.cpp 3.0 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
BondFileAction.def 1.4 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
BondFileAction.hpp 334 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ChangeBondAngleAction.cpp 6.6 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
ChangeBondAngleAction.def 1.4 KB ​ 8b886f   12 years FrederikHeber Added ChangeBondAngleAction that changes the bond angle while keeping …
ChangeBondAngleAction.hpp 369 bytes ​ 8b886f   12 years FrederikHeber Added ChangeBondAngleAction that changes the bond angle while keeping …
ChangeNameAction.cpp 2.5 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
ChangeNameAction.def 1.1 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
ChangeNameAction.hpp 346 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
CopyAction.cpp 2.6 KB ​ 833b15   10 years FrederikHeber FIX: Changes to function signatures in molecule_geometry. - no more …
CopyAction.def 1.1 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
CopyAction.hpp 314 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ForceAnnealingAction.cpp 5.1 KB ​ 8cc22f   10 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
ForceAnnealingAction.def 1.8 KB ​ 95cfac   10 years FrederikHeber Added FileSuffixValidator to all Actions where missing but …
ForceAnnealingAction.hpp 364 bytes ​ 1a48d2   10 years FrederikHeber Added ForceAnnealingAction. - also added regression test. - performs …
LinearInterpolationofTrajectoriesAction.cpp 3.2 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
LinearInterpolationofTrajectoriesAction.def 1.6 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
LinearInterpolationofTrajectoriesAction.hpp 444 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
LoadAction.cpp 5.9 KB ​ 6e8ef5   10 years FrederikHeber MEMFIX: LoadAction undo must not use molecule::iterator for atom removal.
LoadAction.def 1.4 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
LoadAction.hpp 331 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
RemoveAction.cpp 3.6 KB ​ 08111a   9 years FrederikHeber FIX: Added copy cstor for AtomicInfo. - otherwise AtomicInfo is …
RemoveAction.def 1.1 KB ​ 867473   10 years FrederikHeber Added new RemoveAction for molecules. - also add regression test. - …
RemoveAction.hpp 356 bytes ​ 867473   10 years FrederikHeber Added new RemoveAction for molecules. - also add regression test. - …
RotateAroundSelfByAngleAction.cpp 4.9 KB ​ b8463f   10 years FrederikHeber FIX: RotateAroundSelf converted rotation angle to rad in params. - …
RotateAroundSelfByAngleAction.def 1.4 KB ​ 7a1e7d   12 years ankele VectorNotZeroValidator added (for actions using rotation axis)
RotateAroundSelfByAngleAction.hpp 409 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
RotateToPrincipalAxisSystemAction.cpp 3.0 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
RotateToPrincipalAxisSystemAction.def 1.3 KB ​ 7a1e7d   12 years ankele VectorNotZeroValidator added (for actions using rotation axis)
RotateToPrincipalAxisSystemAction.hpp 429 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SaveAdjacencyAction.cpp 3.0 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
SaveAdjacencyAction.def 1.2 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
SaveAdjacencyAction.hpp 359 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SaveBondsAction.cpp 2.7 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
SaveBondsAction.def 1.2 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
SaveBondsAction.hpp 339 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SaveSelectedMoleculesAction.cpp 3.2 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
SaveSelectedMoleculesAction.def 1.3 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
SaveSelectedMoleculesAction.hpp 404 bytes ​ fe6f20   14 years FrederikHeber New Action SaveSelectedAtoms and renamed SaveAction -> …
SaveTemperatureAction.cpp 2.9 KB ​ 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
SaveTemperatureAction.def 1.2 KB ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
SaveTemperatureAction.hpp 369 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
StretchBondAction.cpp 5.5 KB ​ 63fb7a   9 years FrederikHeber Replaced getMolecule() by const access version where possible. - so …
StretchBondAction.def 1.2 KB ​ 3a51bd   12 years FrederikHeber Added new StretchBondAction to stretch the bond within a molecule. - …
StretchBondAction.hpp 349 bytes ​ 3a51bd   12 years FrederikHeber Added new StretchBondAction to stretch the bond within a molecule. - …
TranslateAction.cpp 3.1 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
TranslateAction.def 937 bytes ​ 066442   10 years FrederikHeber Added TranslateMolecule action. - added translate-molecule to …
TranslateAction.hpp 382 bytes ​ 066442   10 years FrederikHeber Added TranslateMolecule action. - added translate-molecule to …
VerletIntegrationAction.cpp 5.8 KB ​ 8cc22f   10 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
VerletIntegrationAction.def 1.7 KB ​ 95cfac   10 years FrederikHeber Added FileSuffixValidator to all Actions where missing but …
VerletIntegrationAction.hpp 379 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
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