source: src/Actions@ a61dbb

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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WorldAction afbbfeb   11 years FrederikHeber FIX: Some python commands with default values threw asserts. - …
unittests af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
TesselationAction b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
ShapeAction a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
SelectionAction a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
RandomNumbersAction b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
PotentialAction 9b68fc   11 years FrederikHeber FitParticleChargesAction now averages over all fitted partial charges. …
ParserAction b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
MoleculeAction 5eaa23   11 years FrederikHeber Added sensible default values to MolecularDynamics sequence of Actions.
GraphAction f47e00b   11 years FrederikHeber FIX: SubgraphDissectionAction is now a MakroAction, fixed …
FragmentationAction a61dbb   10 years FrederikHeber In CommandLineUI actions are skipped after failing action. - …
FillAction 5f364e   11 years FrederikHeber FIX: Fix typo in error msg of FillRegularGridAction.
CommandAction 37ef6d   11 years FrederikHeber Changed element class and periodentafel to have and use functions from …
BondAction b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
AtomAction b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
AnalysisAction cc6e5c   11 years FrederikHeber Replaced Reactions by simple function exported to pyMoleCuilder. - …
Values.hpp 1.0 KB ​ 7d9416   13 years FrederikHeber Turned query<Box> into query<RealSpaceMatrix> - CenterInBox and …
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 …
UndoRedoHelpers.hpp 2.2 KB ​ 8ea3e7   13 years FrederikHeber CopyMolecule can now copy all currently selected molecules. - this is …
UndoRedoHelpers.cpp 4.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
UndoAction.hpp 327 bytes ​ e4afb4   14 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   11 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
toPythonString.hpp 1.6 KB ​ 992839   11 years FrederikHeber Added more complex python example to regression test of store session. …
toPythonString.cpp 1.9 KB ​ 992839   11 years FrederikHeber Added more complex python example to regression test of store session. …
toCLIString.hpp 1.6 KB ​ 27d0bc   11 years FrederikHeber Extended and fixed toCLIString for RealSpaceMatrix, element and vector<>.
toCLIString.cpp 2.1 KB ​ 27d0bc   11 years FrederikHeber Extended and fixed toCLIString for RealSpaceMatrix, element and vector<>.
RedoAction.hpp 327 bytes ​ e4afb4   14 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   11 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
Process.hpp 2.3 KB ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
Process.cpp 2.8 KB ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
OptionTrait.hpp 1.4 KB ​ d41313   13 years FrederikHeber Added output operators for both ActionTraits and OptionTrait.
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 …
OptionRegistry.hpp 956 bytes ​ 126867   11 years FrederikHeber Actions no longer register themselves, ActionQueue::addAction() …
OptionRegistry.cpp 4.6 KB ​ 690741   11 years FrederikHeber Added getListOfActions() and getActionsTrait() to completely wrap …
MethodAction.hpp 1.1 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(). - …
ManipulateAtomsProcess.hpp 1.4 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
ManipulateAtomsProcess.cpp 2.8 KB ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
MakroAction_impl_pre.hpp 13.8 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
MakroAction_impl_header.hpp 9.4 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
MakroAction.hpp 2.2 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
MakroAction.cpp 4.2 KB ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
Makefile.am 28.4 KB ​ 786d28   11 years FrederikHeber Lib..FragmentationAutomation and lib..Jobs now also compiled without …
GlobalListOfActions.hpp 4.6 KB ​ 786d28   11 years FrederikHeber Lib..FragmentationAutomation and lib..Jobs now also compiled without …
ErrorAction.hpp 854 bytes ​ 477012   11 years FrederikHeber Added Action::outputAsPython() and ActionQueue::outputAsPython(). - …
ErrorAction.cpp 2.0 KB ​ 477012   11 years FrederikHeber Added Action::outputAsPython() and ActionQueue::outputAsPython(). - …
Calculation_impl.hpp 1.8 KB ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
Calculation.hpp 2.0 KB ​ 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(). - …
AtomsCalculation.hpp 795 bytes ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
ActionTraits.hpp 798 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
ActionTrait.hpp 1.8 KB ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
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 …
ActionState.hpp 787 bytes ​ b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
ActionSequence.hpp 1.4 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
ActionSequence.cpp 5.4 KB ​ af5384   11 years FrederikHeber Actions can now clone() and split off prepare() from call(). - …
ActionRegistry.hpp 1.6 KB ​ 36053c   11 years FrederikHeber OptionRegistry is now filled by ActionRegistry() not by Action's …
ActionRegistry.cpp 7.3 KB ​ 36053c   11 years FrederikHeber OptionRegistry is now filled by ActionRegistry() not by Action's …
ActionQueue.hpp 5.5 KB ​ a61dbb   10 years FrederikHeber In CommandLineUI actions are skipped after failing action. - …
ActionQueue.cpp 8.5 KB ​ a61dbb   10 years FrederikHeber In CommandLineUI actions are skipped after failing action. - …
ActionParameters.hpp 622 bytes ​ b5b01e   11 years FrederikHeber ActionState extracted into own header file, rename Action::state_ptr …
ActionHistory.hpp 1.2 KB ​ 6367dd   11 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
ActionHistory.cpp 2.8 KB ​ 6367dd   11 years FrederikHeber ActionHistory now is part of ActionQueue. - TESTFIX: changes to …
ActionExceptions.hpp 864 bytes ​ e5c233   13 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 4.5 KB ​ 0c8056   11 years FrederikHeber Actions now get ptr to ActionRegistry in cstor. - this is the last of …
Action_impl_pre.hpp 13.9 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
Action_impl_header.hpp 9.1 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
Action.hpp 10.6 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
Action.cpp 4.7 KB ​ 975b83   11 years FrederikHeber Added ActionQueue::insertAction(). - this is preparatory for allowing …
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