source: src/Actions@ c26617

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 f4b626a   10 years FrederikHeber Added AverageMoleculeForceAction for measuring average force acting on …
AtomAction 066442   10 years FrederikHeber Added TranslateMolecule action. - added translate-molecule to …
BondAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
CommandAction 55feff5   10 years FrederikHeber Removed extra option actionname from HelpAction. - this shortens the …
FillAction ae75d3   10 years FrederikHeber MEMFIX: Mismatched delete[] in SuspendInMoleculeAction.
FragmentationAction 95cfac   10 years FrederikHeber Added FileSuffixValidator to all Actions where missing but …
GraphAction 3213f2   10 years FrederikHeber Added Push/PopAtom selection actions. - added push-atom to userguide. …
MoleculeAction 6e8ef5   10 years FrederikHeber MEMFIX: LoadAction undo must not use molecule::iterator for atom removal.
ParserAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
PotentialAction e63edb   10 years FrederikHeber MEMFIX: PotentialTrainer::getFirstGraphwithSpecifiedElements() used …
RandomNumbersAction b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
SelectionAction a84e8d   10 years FrederikHeber Added Push/PopMolecules selection action. - added push-molecule to …
ShapeAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
TesselationAction 5f7b95   10 years FrederikHeber Convex-envelope has debug parameter DoOutputEveryStep. - this writes …
unittests 163110   10 years FrederikHeber In QTUI Dialog window now has a meaningful title. - Dialog cstor now …
WorldAction a7aebd   10 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
Action.cpp 4.9 KB ​ 601ef8   10 years FrederikHeber FIX: ActionQueue is no longer cleared when Action fails. - we only …
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 14.2 KB ​ b56114   10 years FrederikHeber FIX: Action..::outputAsPython now accesses parameters via …
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 10.7 KB ​ 601ef8   10 years FrederikHeber FIX: ActionQueue is no longer cleared when Action fails. - we only …
ActionQueue.hpp 7.7 KB ​ 601ef8   10 years FrederikHeber FIX: ActionQueue is no longer cleared when Action fails. - we only …
ActionRegistry.cpp 8.3 KB ​ 066442   10 years FrederikHeber Added TranslateMolecule action. - added translate-molecule to …
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 5.1 KB ​ 066442   10 years FrederikHeber Added TranslateMolecule action. - added translate-molecule to …
Makefile.am 30.6 KB ​ 066442   10 years FrederikHeber Added TranslateMolecule action. - added translate-molecule to …
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 ​ 8946a0   10 years FrederikHeber FIX: Process' dstor would always stop() even if not start()ed. - this …
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 8.2 KB ​ 917300   10 years FrederikHeber FIX: UndoRedoHelpers' AddBondsFromBondInfo would add bonds doubly. - …
UndoRedoHelpers.hpp 4.9 KB ​ 596cfa   10 years FrederikHeber Extended UndoRedoHelpers by AddingMultipleMoleculesfromAtomicInfo.
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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