source: src/Actions@ 2fcef3

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
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WorldAction a7aebd   11 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
unittests c17aa8   11 years FrederikHeber FIX: ActionSequence now checks whether an Action in the sequence …
TesselationAction 5f7b95   11 years FrederikHeber Convex-envelope has debug parameter DoOutputEveryStep. - this writes …
ShapeAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
SelectionAction c1d837   11 years FrederikHeber FIX: [push/pop][Atom/Molecule]Selection would store ptrs instead of …
RandomNumbersAction b5b01e   12 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
PotentialAction e63edb   11 years FrederikHeber MEMFIX: PotentialTrainer::getFirstGraphwithSpecifiedElements() used …
ParserAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
MoleculeAction 329cf3   11 years FrederikHeber FIX: All MakroActions now have prototype_actions and copy from that. …
GraphAction 329cf3   11 years FrederikHeber FIX: All MakroActions now have prototype_actions and copy from that. …
FragmentationAction ca09be   11 years FrederikHeber FIX: FragmentationAutomationAction checks FragmentControllers' …
FillAction ae75d3   11 years FrederikHeber MEMFIX: Mismatched delete[] in SuspendInMoleculeAction.
CommandAction 55feff5   11 years FrederikHeber Removed extra option actionname from HelpAction. - this shortens the …
BondAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
AtomAction 2fcef3   11 years FrederikHeber Added SaturateAction that uses SphericalPointDistribution. - added …
AnalysisAction f4b626a   11 years FrederikHeber Added AverageMoleculeForceAction for measuring average force acting on …
Values.hpp 1.0 KB ​ 7d9416   13 years FrederikHeber Turned query<Box> into query<RealSpaceMatrix> - CenterInBox and …
Values.cpp 1.8 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
UndoRedoHelpers.hpp 4.9 KB ​ 596cfa   11 years FrederikHeber Extended UndoRedoHelpers by AddingMultipleMoleculesfromAtomicInfo.
UndoRedoHelpers.cpp 8.2 KB ​ 917300   11 years FrederikHeber FIX: UndoRedoHelpers' AddBondsFromBondInfo would add bonds doubly. - …
UndoAction.hpp 327 bytes ​ e4afb4   15 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
UndoAction.def 861 bytes ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
UndoAction.cpp 1.9 KB ​ 6367dd   12 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
toPythonString.hpp 1.6 KB ​ 9928395   12 years FrederikHeber Added more complex python example to regression test of store session. …
toPythonString.cpp 1.9 KB ​ 9928395   12 years FrederikHeber Added more complex python example to regression test of store session. …
toCLIString.hpp 1.6 KB ​ 27d0bc   12 years FrederikHeber Extended and fixed toCLIString for RealSpaceMatrix, element and vector<>.
toCLIString.cpp 2.1 KB ​ 27d0bc   12 years FrederikHeber Extended and fixed toCLIString for RealSpaceMatrix, element and vector<>.
RedoAction.hpp 327 bytes ​ e4afb4   15 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
RedoAction.def 865 bytes ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
RedoAction.cpp 1.9 KB ​ 6367dd   12 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
Process.hpp 2.3 KB ​ c09f94   12 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
Process.cpp 2.8 KB ​ 8946a0   11 years FrederikHeber FIX: Process' dstor would always stop() even if not start()ed. - this …
OptionTrait.hpp 1.4 KB ​ d41313   14 years FrederikHeber Added output operators for both ActionTraits and OptionTrait.
OptionTrait.cpp 4.9 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
OptionRegistry.hpp 956 bytes ​ 126867   12 years FrederikHeber Actions no longer register themselves, ActionQueue::addAction() …
OptionRegistry.cpp 4.6 KB ​ 690741   12 years FrederikHeber Added getListOfActions() and getActionsTrait() to completely wrap …
MethodAction.hpp 1.1 KB ​ af5384   12 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
MethodAction.cpp 2.4 KB ​ af5384   12 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
ManipulateAtomsProcess.hpp 1.4 KB ​ af5384   12 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
ManipulateAtomsProcess.cpp 2.8 KB ​ c09f94   12 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
MakroAction_impl_pre.hpp 13.8 KB ​ 329cf3   11 years FrederikHeber FIX: All MakroActions now have prototype_actions and copy from that. …
MakroAction_impl_header.hpp 9.5 KB ​ 329cf3   11 years FrederikHeber FIX: All MakroActions now have prototype_actions and copy from that. …
MakroAction.hpp 2.4 KB ​ 329cf3   11 years FrederikHeber FIX: All MakroActions now have prototype_actions and copy from that. …
MakroAction.cpp 4.3 KB ​ 329cf3   11 years FrederikHeber FIX: All MakroActions now have prototype_actions and copy from that. …
Makefile.am 30.7 KB ​ 2fcef3   11 years FrederikHeber Added SaturateAction that uses SphericalPointDistribution. - added …
GlobalListOfActions.hpp 5.1 KB ​ 2fcef3   11 years FrederikHeber Added SaturateAction that uses SphericalPointDistribution. - added …
ErrorAction.hpp 854 bytes ​ 477012   12 years FrederikHeber Added Action::outputAsPython() and ActionQueue::outputAsPython(). - …
ErrorAction.cpp 2.0 KB ​ 477012   12 years FrederikHeber Added Action::outputAsPython() and ActionQueue::outputAsPython(). - …
Calculation_impl.hpp 1.8 KB ​ c09f94   12 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
Calculation.hpp 2.0 KB ​ af5384   12 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
AtomsCalculation_impl.hpp 1.5 KB ​ af5384   12 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
AtomsCalculation.hpp 795 bytes ​ af5384   12 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
ActionTraits.hpp 798 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
ActionTrait.hpp 1.8 KB ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
ActionTrait.cpp 5.8 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ActionStatusList.hpp 1.9 KB ​ 26b4eb4   11 years FrederikHeber Added observable ActionStatusList to ActionQueue. - this allows to …
ActionStatusList.cpp 2.1 KB ​ 378f2d5   11 years FrederikHeber Updated all UI's StatusIndicator classes to use ActionStatusList. - …
ActionState.hpp 787 bytes ​ b5b01e   12 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
ActionSequence.hpp 1.5 KB ​ c1d837   11 years FrederikHeber FIX: [push/pop][Atom/Molecule]Selection would store ptrs instead of …
ActionSequence.cpp 5.6 KB ​ c17aa8   11 years FrederikHeber FIX: ActionSequence now checks whether an Action in the sequence …
ActionRegistry.hpp 1.6 KB ​ 36053c   12 years FrederikHeber OptionRegistry is now filled by ActionRegistry() not by Action's …
ActionRegistry.cpp 8.3 KB ​ 066442   11 years FrederikHeber Added TranslateMolecule action. - added translate-molecule to …
ActionQueue.hpp 7.7 KB ​ 601ef8   11 years FrederikHeber FIX: ActionQueue is no longer cleared when Action fails. - we only …
ActionQueue.cpp 10.7 KB ​ 601ef8   11 years FrederikHeber FIX: ActionQueue is no longer cleared when Action fails. - we only …
ActionParameters.hpp 622 bytes ​ b5b01e   12 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
ActionHistory.hpp 1.2 KB ​ 6367dd   12 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
ActionHistory.cpp 2.8 KB ​ 6367dd   12 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
ActionExceptions.hpp 864 bytes ​ e5c233   14 years FrederikHeber FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
Action_impl_undef.hpp 463 bytes ​ 649aaa   13 years FrederikHeber All Actions' .def files now have a paramvalids that is used to for …
Action_impl_python.hpp 5.0 KB ​ 0c74aa   11 years FrederikHeber FIX: Fixes to Action_impl_python, lacked boost preprocessor includes.
Action_impl_pre.hpp 14.2 KB ​ b56114   11 years FrederikHeber FIX: Action..::outputAsPython now accesses parameters via …
Action_impl_header.hpp 9.1 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
Action.hpp 10.9 KB ​ 26b4eb4   11 years FrederikHeber Added observable ActionStatusList to ActionQueue. - this allows to …
Action.cpp 4.9 KB ​ 601ef8   11 years FrederikHeber FIX: ActionQueue is no longer cleared when Action fails. - we only …
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