Changeset 97ebf8 for src/Actions/MoleculeAction

Timestamp:

May 15, 2010, 5:56:57 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Branches:

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

Children:

99fcaf, f941b1

Parents:

498c519

git-author:

Frederik Heber <heber@…> (05/14/10 20:14:27)

git-committer:

Frederik Heber <heber@…> (05/15/10 17:56:57)

Message:

Added all commands defined in ParseCommandLineOptions() as Actions.

• Actions are not yet used, except verbose, version and help.
• Files are present and included in Makefile.am
• not unit tests written so far
• no action has been tested so far (except for MapOfActions)
• structure introduced to to transition from ParseCommandLineOptions to actions.
• program name and config file are fixed arguments.

Signed-off-by: Frederik Heber <heber@…>

Location:

src/Actions/MoleculeAction

Files:

• BondFileAction.cpp (added)
• BondFileAction.hpp (added)
• ChangeNameAction.cpp (modified) (3 diffs)
• ChangeNameAction.hpp (modified) (1 diff)
• FillWithMoleculeAction.cpp (added)
• FillWithMoleculeAction.hpp (added)
• LinearInterpolationofTrajectoriesAction.cpp (added)
• LinearInterpolationofTrajectoriesAction.hpp (added)
• RotateToPrincipalAxisSystemAction.cpp (added)
• RotateToPrincipalAxisSystemAction.hpp (added)
• SaveAdjacencyAction.cpp (added)
• SaveAdjacencyAction.hpp (added)
• SaveBondsAction.cpp (added)
• SaveBondsAction.hpp (added)
• SaveTemperatureAction.cpp (added)
• SaveTemperatureAction.hpp (added)
• SuspendInWaterAction.cpp (added)
• SuspendInWaterAction.hpp (added)
• TranslateAction.cpp (added)
• TranslateAction.hpp (added)
• VerletIntegrationAction.cpp (added)
• VerletIntegrationAction.hpp (added)

src/Actions/MoleculeAction/ChangeNameAction.cpp

@@ -15 +15 @@
 #include "UIElements/UIFactory.hpp"
 #include "UIElements/Dialog.hpp"
+#include "Actions/MapOfActions.hpp"
 
 #include "atom.hpp"
@@ -35 +36 @@
 const char MoleculeChangeNameAction::NAME[] = "Change filename of Molecule";
 
-MoleculeChangeNameAction::MoleculeChangeNameAction(MoleculeListClass *_molecules) :
-  Action(NAME),
-  molecules(_molecules)
+MoleculeChangeNameAction::MoleculeChangeNameAction() :
+  Action(NAME)
 {}
 
@@ -48 +48 @@
   Dialog *dialog = UIFactory::getInstance().makeDialog();
 
-  dialog->queryMolecule("Enter index of molecule: ",&mol,molecules);
+  dialog->queryMolecule(NAME, &mol, MapOfActions::getInstance().getDescription(NAME));
   dialog->queryString("Enter name: ",&filename);
 

src/Actions/MoleculeAction/ChangeNameAction.hpp

@@ -16 +16 @@
 class MoleculeChangeNameAction : public Action {
 public:
-  MoleculeChangeNameAction(MoleculeListClass*);
+  MoleculeChangeNameAction();
   virtual ~MoleculeChangeNameAction();