source: src/Actions@ 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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AnalysisAction 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
AtomAction 8ad68b   9 years FrederikHeber AddAction and UndoRedoHelpers' AddAtomsFromAtomicInfo use recreate..().
BondAction 88afc9   10 years FrederikHeber Enhanced add-bonds and remove-bonds to multiply selected pairs of …
CommandAction 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
FillAction f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
FragmentationAction d93d2c   9 years FrederikHeber FIX: Long-range forces were not added onto atom's forces. - this was …
GraphAction 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
MoleculeAction 08111a   9 years FrederikHeber FIX: Added copy cstor for AtomicInfo. - otherwise AtomicInfo is …
ParserAction 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
PotentialAction b40690   9 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
RandomNumbersAction 043598   10 years FrederikHeber Replaced all std::string by ParameterPair where used as ("key = …
SelectionAction 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
ShapeAction 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
TesselationAction f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
unittests 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
WorldAction 2a7dbe   9 years FrederikHeber FIX: Help on SetBoundaryConditionsAction did not have capitalized …
Action.cpp 4.9 KB ​ 94232b   9 years FrederikHeber Action::isActive() is now const member function. - also changed …
Action.hpp 11.3 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
Action_impl_header.hpp 9.2 KB ​ a82f61   9 years FrederikHeber Added Action::setOptionValue() which allows setting the option via a …
Action_impl_pre.hpp 14.8 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
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 11.2 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
ActionQueue.hpp 8.8 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
ActionRegistry.cpp 7.9 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
ActionRegistry.hpp 1.7 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
ActionSequence.cpp 6.0 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
ActionSequence.hpp 1.6 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
ActionState.hpp 787 bytes ​ b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
ActionStatusList.cpp 2.1 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
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 2.1 KB ​ a82f61   9 years FrederikHeber Added Action::setOptionValue() which allows setting the option via a …
Calculation_impl.hpp 2.0 KB ​ a82f61   9 years FrederikHeber Added Action::setOptionValue() which allows setting the option via a …
DryRunAdvocate.hpp 701 bytes ​ f3db60   10 years FrederikHeber Added DryRun and NoDryRun actions. - actions (un)set a flag inside …
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 5.2 KB ​ f3db60   10 years FrederikHeber Added DryRun and NoDryRun actions. - actions (un)set a flag inside …
Makefile.am 31.0 KB ​ f3db60   10 years FrederikHeber Added DryRun and NoDryRun actions. - actions (un)set a flag inside …
MakroAction.cpp 4.3 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
MakroAction.hpp 2.5 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
MakroAction_impl_header.hpp 9.5 KB ​ 329cf3   10 years FrederikHeber FIX: All MakroActions now have prototype_actions and copy from that. …
MakroAction_impl_pre.hpp 13.8 KB ​ 10aee4   9 years FrederikHeber Cleaned up ActionQueue's interface: Actions are always cloned. - …
ManipulateAtomsProcess.cpp 2.9 KB ​ a82f61   9 years FrederikHeber Added Action::setOptionValue() which allows setting the option via a …
ManipulateAtomsProcess.hpp 1.5 KB ​ a82f61   9 years FrederikHeber Added Action::setOptionValue() which allows setting the option via a …
MethodAction.cpp 2.5 KB ​ a82f61   9 years FrederikHeber Added Action::setOptionValue() which allows setting the option via a …
MethodAction.hpp 1.2 KB ​ a82f61   9 years FrederikHeber Added Action::setOptionValue() which allows setting the option via a …
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 2.3 KB ​ 33e801   10 years FrederikHeber Added ParameterPair (i.e. "key = value;") to allow other string …
toCLIString.hpp 1.7 KB ​ 33e801   10 years FrederikHeber Added ParameterPair (i.e. "key = value;") to allow other string …
toPythonString.cpp 2.4 KB ​ 33e801   10 years FrederikHeber Added ParameterPair (i.e. "key = value;") to allow other string …
toPythonString.hpp 1.7 KB ​ 33e801   10 years FrederikHeber Added ParameterPair (i.e. "key = value;") to allow other string …
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 ​ 8ad68b   9 years FrederikHeber AddAction and UndoRedoHelpers' AddAtomsFromAtomicInfo use recreate..().
UndoRedoHelpers.hpp 4.9 KB ​ 596cfa   10 years FrederikHeber Extended UndoRedoHelpers by AddingMultipleMoleculesfromAtomicInfo.
Values.cpp 1.8 KB ​ 33e801   10 years FrederikHeber Added ParameterPair (i.e. "key = value;") to allow other string …
Values.hpp 1.1 KB ​ 33e801   10 years FrederikHeber Added ParameterPair (i.e. "key = value;") to allow other string …
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