source: src/Actions@ 748fc7

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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AnalysisAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
AtomAction 1a48d2   10 years FrederikHeber Added ForceAnnealingAction. - also added regression test. - performs …
BondAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
CommandAction 37ef6d   11 years FrederikHeber Changed element class and periodentafel to have and use functions from …
FillAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
FragmentationAction 45cdce6   10 years FrederikHeber MPQCCommandFragmentController supports FragmentationAutomationAction …
GraphAction 343c5a   10 years FrederikHeber Added CorrectBondDegreeAction and fixed Calculation tests. - pdb …
MoleculeAction 1a48d2   10 years FrederikHeber Added ForceAnnealingAction. - also added regression test. - performs …
ParserAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
PotentialAction 9b68fc   11 years FrederikHeber FitParticleChargesAction now averages over all fitted partial charges. …
RandomNumbersAction b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
SelectionAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
ShapeAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
TesselationAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
unittests 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
WorldAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
Action.cpp 4.8 KB ​ 26b4eb4   11 years FrederikHeber Added observable ActionStatusList to ActionQueue. - this allows to …
Action.hpp 10.9 KB ​ 26b4eb4   11 years FrederikHeber Added observable ActionStatusList to ActionQueue. - this allows to …
Action_impl_header.hpp 9.1 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
Action_impl_pre.hpp 13.9 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
Action_impl_python.hpp 5.0 KB ​ 0c74aa   10 years FrederikHeber FIX: Fixes to Action_impl_python, lacked boost preprocessor includes.
Action_impl_undef.hpp 463 bytes ​ 649aaa   13 years FrederikHeber All Actions' .def files now have a paramvalids that is used to for …
ActionExceptions.hpp 864 bytes ​ e5c233   13 years FrederikHeber FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
ActionHistory.cpp 2.8 KB ​ 6367dd   11 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
ActionHistory.hpp 1.2 KB ​ 6367dd   11 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
ActionParameters.hpp 622 bytes ​ b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
ActionQueue.cpp 8.6 KB ​ d93b4b3   10 years FrederikHeber FIX: ActionQueue::run() did not use boost::thread::sleep_for() correctly.
ActionQueue.hpp 6.0 KB ​ a61dbb   10 years FrederikHeber In CommandLineUI actions are skipped after failing action. - …
ActionRegistry.cpp 7.8 KB ​ e5f61ba   10 years FrederikHeber Added MakroAction StructureOptimizationAction. - performs similarly …
ActionRegistry.hpp 1.6 KB ​ 36053c   11 years FrederikHeber OptionRegistry is now filled by ActionRegistry() not by Action's …
ActionSequence.cpp 5.4 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
ActionSequence.hpp 1.4 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
ActionState.hpp 787 bytes ​ b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
ActionStatusList.cpp 2.1 KB ​ 378f2d5   11 years FrederikHeber Updated all UI's StatusIndicator classes to use ActionStatusList. - …
ActionStatusList.hpp 1.9 KB ​ 26b4eb4   11 years FrederikHeber Added observable ActionStatusList to ActionQueue. - this allows to …
ActionTrait.cpp 5.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ActionTrait.hpp 1.8 KB ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
ActionTraits.hpp 798 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
AtomsCalculation.hpp 795 bytes ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
AtomsCalculation_impl.hpp 1.5 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
Calculation.hpp 2.0 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
Calculation_impl.hpp 1.8 KB ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
ErrorAction.cpp 2.0 KB ​ 477012   11 years FrederikHeber Added Action::outputAsPython() and ActionQueue::outputAsPython(). - …
ErrorAction.hpp 854 bytes ​ 477012   11 years FrederikHeber Added Action::outputAsPython() and ActionQueue::outputAsPython(). - …
GlobalListOfActions.hpp 4.8 KB ​ e5f61ba   10 years FrederikHeber Added MakroAction StructureOptimizationAction. - performs similarly …
Makefile.am 29.0 KB ​ e5f61ba   10 years FrederikHeber Added MakroAction StructureOptimizationAction. - performs similarly …
MakroAction.cpp 4.2 KB ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
MakroAction.hpp 2.2 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
MakroAction_impl_header.hpp 9.4 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
MakroAction_impl_pre.hpp 13.8 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
ManipulateAtomsProcess.cpp 2.8 KB ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
ManipulateAtomsProcess.hpp 1.4 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
MethodAction.cpp 2.4 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
MethodAction.hpp 1.1 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
OptionRegistry.cpp 4.6 KB ​ 690741   11 years FrederikHeber Added getListOfActions() and getActionsTrait() to completely wrap …
OptionRegistry.hpp 956 bytes ​ 126867   11 years FrederikHeber Actions no longer register themselves, ActionQueue::addAction() …
OptionTrait.cpp 4.9 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
OptionTrait.hpp 1.4 KB ​ d41313   13 years FrederikHeber Added output operators for both ActionTraits and OptionTrait.
Process.cpp 2.8 KB ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
Process.hpp 2.3 KB ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
RedoAction.cpp 1.9 KB ​ 6367dd   11 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
RedoAction.def 865 bytes ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
RedoAction.hpp 327 bytes ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
toCLIString.cpp 2.1 KB ​ 27d0bc   11 years FrederikHeber Extended and fixed toCLIString for RealSpaceMatrix, element and vector<>.
toCLIString.hpp 1.6 KB ​ 27d0bc   11 years FrederikHeber Extended and fixed toCLIString for RealSpaceMatrix, element and vector<>.
toPythonString.cpp 1.9 KB ​ 992839   11 years FrederikHeber Added more complex python example to regression test of store session. …
toPythonString.hpp 1.6 KB ​ 992839   11 years FrederikHeber Added more complex python example to regression test of store session. …
UndoAction.cpp 1.9 KB ​ 6367dd   11 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
UndoAction.def 861 bytes ​ 6ba9ba   13 years FrederikHeber Default values are properly set by the Action into their …
UndoAction.hpp 327 bytes ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
UndoRedoHelpers.cpp 6.8 KB ​ 7e51e1   10 years FrederikHeber Extended UndoRedoHelpers. - added removeLastStep(), addNewStep(). - …
UndoRedoHelpers.hpp 4.3 KB ​ 7e51e1   10 years FrederikHeber Extended UndoRedoHelpers. - added removeLastStep(), addNewStep(). - …
Values.cpp 1.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Values.hpp 1.0 KB ​ 7d9416   13 years FrederikHeber Turned query<Box> into query<RealSpaceMatrix> - CenterInBox and …
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