source: src/Actions/MoleculeAction@ 72e40d0

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 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_ChronosMutex Fix_ForceAnnealing Fix_ParseParticles 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 TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps 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 ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
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 ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
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 ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
LinearInterpolationofTrajectoriesAction.hpp 444 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
LoadAction.cpp 5.8 KB ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
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 ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
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 ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
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 ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
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 1.1 KB ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
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 ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
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 5.9 KB ​ 72e40d0   8 years FrederikHeber Added single action to step backward and forward through time. - …
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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