Changeset 51769f for src/Actions/MapOfActions.cpp

Timestamp:

Aug 12, 2010, 3:08:47 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:

a7a087

Parents:

60896f

Message:

Added (un)select-molecule-by-formula/..-atom-by-element actions..

File:

• src/Actions/MapOfActions.cpp (modified) (11 diffs)

src/Actions/MapOfActions.cpp

@@ -76 +76 @@
 #include "Actions/SelectionAction/AllAtomsOfMoleculeAction.hpp"
 #include "Actions/SelectionAction/AllMoleculesAction.hpp"
+#include "Actions/SelectionAction/AtomByElementAction.hpp"
 #include "Actions/SelectionAction/AtomByIdAction.hpp"
 #include "Actions/SelectionAction/ClearAllAtomsAction.hpp"
 #include "Actions/SelectionAction/ClearAllMoleculesAction.hpp"
+#include "Actions/SelectionAction/MoleculeByFormulaAction.hpp"
 #include "Actions/SelectionAction/MoleculeByIdAction.hpp"
 #include "Actions/SelectionAction/MoleculeOfAtomAction.hpp"
@@ -86 +88 @@
 #include "Actions/SelectionAction/NotAllAtomsOfMoleculeAction.hpp"
 #include "Actions/SelectionAction/NotAllMoleculesAction.hpp"
+#include "Actions/SelectionAction/NotAtomByElementAction.hpp"
 #include "Actions/SelectionAction/NotAtomByIdAction.hpp"
+#include "Actions/SelectionAction/NotMoleculeByFormulaAction.hpp"
 #include "Actions/SelectionAction/NotMoleculeByIdAction.hpp"
 #include "Actions/SelectionAction/NotMoleculeOfAtomAction.hpp"
@@ -231 +235 @@
   DescriptionMap["select-all-atoms"] = "select all atoms";
   DescriptionMap["select-all-molecules"] = "select all molecules";
+  DescriptionMap["select-atom-by-element"] = "select an atom by element";
   DescriptionMap["select-atom-by-id"] = "select an atom by index";
   DescriptionMap["select-atoms-inside-cuboid"] = "select all atoms inside a cuboid";
   DescriptionMap["select-atoms-inside-sphere"] = "select all atoms inside a sphere";
   DescriptionMap["select-molecule-by-id"] = "select a molecule by index";
+  DescriptionMap["select-molecule-by-formula"] = "select a molecule by chemical formula";
   DescriptionMap["select-molecule-of-atom"] = "select a molecule to which a given atom belongs";
   DescriptionMap["select-molecules-atoms"] = "select all atoms of a molecule";
@@ -246 +252 @@
   DescriptionMap["unselect-all-atoms"] = "unselect all atoms";
   DescriptionMap["unselect-all-molecules"] = "unselect all molecules";
+  DescriptionMap["unselect-atom-by-element"] = "unselect an atom by element";
   DescriptionMap["unselect-atom-by-id"] = "unselect an atom by index";
   DescriptionMap["unselect-atoms-inside-cuboid"] = "unselect all atoms inside a cuboid";
   DescriptionMap["unselect-atoms-inside-sphere"] = "unselect all atoms inside a sphere";
+  DescriptionMap["unselect-molecule-by-formula"] = "unselect a molecule by chemical formula";
   DescriptionMap["unselect-molecule-by-id"] = "unselect a molecule by index";
   DescriptionMap["unselect-molecule-of-atom"] = "unselect a molecule to which a given atom belongs";
@@ -361 +369 @@
   TypeMap["select-all-atoms"] = &typeid(void);
   TypeMap["select-all-molecules"] = &typeid(void);
+  TypeMap["select-atom-by-element"] = &typeid(const element);
   TypeMap["select-atom-by-id"] = &typeid(atom);
   TypeMap["select-atoms-inside-cuboid"] = &typeid(VectorValue);
   TypeMap["select-atoms-inside-sphere"] = &typeid(double);
+  TypeMap["select-molecule-by-formula"] = &typeid(std::string);
   TypeMap["select-molecule-by-id"] = &typeid(molecule);
   TypeMap["select-molecule-of-atom"] = &typeid(atom);
@@ -376 +386 @@
   TypeMap["unselect-all-atoms"] = &typeid(void);
   TypeMap["unselect-all-molecules"] = &typeid(void);
+  TypeMap["unselect-atom-by-element"] = &typeid(const element);
   TypeMap["unselect-atom-by-id"] = &typeid(atom);
   TypeMap["unselect-atoms-inside-cuboid"] = &typeid(VectorValue);
   TypeMap["unselect-atoms-inside-sphere"] = &typeid(double);
+  TypeMap["unselect-molecule-by-formula"] = &typeid(std::string);
   TypeMap["unselect-molecule-by-id"] = &typeid(molecule);
   TypeMap["unselect-molecule-of-atom"] = &typeid(atom);
@@ -487 +499 @@
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-all-atoms") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-all-molecules") );
+  MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atom-by-element") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atom-by-id") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atoms-inside-cuboid") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atoms-inside-sphere") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecule-by-id") );
+  MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecule-by-formula") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecule-of-atom") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecules-atoms") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-all-atoms") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-all-molecules") );
+  MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-atom-by-element") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-atom-by-id") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-atoms-inside-cuboid") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-atoms-inside-sphere") );
+  MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-molecule-by-formula") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-molecule-by-id") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-molecule-of-atom") );
@@ -560 +576 @@
   generic.insert("select-all-atoms");
   generic.insert("select-all-molecules");
+  generic.insert("select-atom-by-element");
   generic.insert("select-atom-by-id");
   generic.insert("select-atoms-inside-cuboid");
   generic.insert("select-atoms-inside-sphere");
   generic.insert("select-molecule-by-id");
+  generic.insert("select-molecule-by-formula");
   generic.insert("select-molecule-of-atom");
   generic.insert("select-molecules-atoms");
@@ -575 +593 @@
   generic.insert("unselect-all-atoms");
   generic.insert("unselect-all-molecules");
+  generic.insert("unselect-atom-by-element");
   generic.insert("unselect-atom-by-id");
   generic.insert("unselect-atoms-inside-cuboid");
   generic.insert("unselect-atoms-inside-sphere");
+  generic.insert("unselect-molecule-by-formula");
   generic.insert("unselect-molecule-by-id");
   generic.insert("unselect-molecule-of-atom");
@@ -910 +930 @@
   new SelectionAllAtomsOfMoleculeAction();
   new SelectionAllMoleculesAction();
+  new SelectionAtomByElementAction();
   new SelectionAtomByIdAction();
   new SelectionMoleculeByIdAction();
+  new SelectionMoleculeByFormulaAction();
   new SelectionMoleculeOfAtomAction();
   new SelectionNotAllAtomsAction();
@@ -918 +940 @@
   new SelectionNotAllAtomsOfMoleculeAction();
   new SelectionNotAllMoleculesAction();
+  new SelectionNotAtomByElementAction();
   new SelectionNotAtomByIdAction();
+  new SelectionNotMoleculeByFormulaAction();
   new SelectionNotMoleculeByIdAction();
   new SelectionNotMoleculeOfAtomAction();