Changeset 1cc87e for src/Actions/MapOfActions.cpp

Timestamp:

Aug 9, 2010, 5:57:50 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:

353e82

Parents:

7a7ad1

git-author:

Frederik Heber <heber@…> (08/09/10 17:11:50)

git-committer:

Frederik Heber <heber@…> (08/09/10 17:57:50)

Message:

Added select-atoms-inside-sphere/cuboid and unselect-..

• new selections to (un)select atoms inside a BasicShape Sphere or Cuboid.
• BUGFIX: (Not)AllAtomsInsideCuboid did not query for Vector but double.
• TEST: Simple_configuration/8
  • does not use RemoveSphereOfAtoms anymore
  • uses select-atoms-inside-...
  • checks both sphere and cuboid, invert and normal removel
  • also checks recombination of both to yield original configuration.
• deleted RemoveSphereOfAtomsAction.[ch]pp

File:

• src/Actions/MapOfActions.cpp (modified) (19 diffs)

src/Actions/MapOfActions.cpp

@@ -67 +67 @@
 #include "Actions/ParserAction/SaveXyzAction.hpp"
 #include "Actions/SelectionAction/AllAtomsAction.hpp"
+#include "Actions/SelectionAction/AllAtomsInsideCuboidAction.hpp"
+#include "Actions/SelectionAction/AllAtomsInsideSphereAction.hpp"
 #include "Actions/SelectionAction/AllAtomsOfMoleculeAction.hpp"
 #include "Actions/SelectionAction/AllMoleculesAction.hpp"
@@ -75 +77 @@
 #include "Actions/SelectionAction/MoleculeOfAtomAction.hpp"
 #include "Actions/SelectionAction/NotAllAtomsAction.hpp"
+#include "Actions/SelectionAction/NotAllAtomsInsideCuboidAction.hpp"
+#include "Actions/SelectionAction/NotAllAtomsInsideSphereAction.hpp"
 #include "Actions/SelectionAction/NotAllAtomsOfMoleculeAction.hpp"
 #include "Actions/SelectionAction/NotAllMoleculesAction.hpp"
@@ -89 +93 @@
 #include "Actions/WorldAction/InputAction.hpp"
 #include "Actions/WorldAction/OutputAction.hpp"
-#include "Actions/WorldAction/RemoveSphereOfAtomsAction.hpp"
 #include "Actions/WorldAction/RepeatBoxAction.hpp"
 #include "Actions/WorldAction/ScaleBoxAction.hpp"
@@ -212 +215 @@
   DescriptionMap["redo"] = "redo last action";
   DescriptionMap["remove-atom"] = "remove a specified atom";
-  DescriptionMap["remove-sphere"] = "remove sphere of atoms of around a specified atom";
   DescriptionMap["repeat-box"] = "create periodic copies of the simulation box per axis";
   DescriptionMap["rotate-origin"] = "rotate selected atoms by a specific angle around origin";
@@ -225 +227 @@
   DescriptionMap["select-all-molecules"] = "select all molecules";
   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-of-atom"] = "select a molecule to which a given atom belongs";
@@ -238 +242 @@
   DescriptionMap["unselect-all-molecules"] = "unselect all molecules";
   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-id"] = "unselect a molecule by index";
   DescriptionMap["unselect-molecule-of-atom"] = "unselect a molecule to which a given atom belongs";
@@ -293 +299 @@
   ShortFormMap["parse-xyz"] = "p";
   ShortFormMap["remove-atom"] = "r";
-  ShortFormMap["remove-sphere"] = "R";
   ShortFormMap["repeat-box"] = "d";
   ShortFormMap["rotate-to-pas"] = "m";
@@ -338 +343 @@
   TypeMap["redo"] = &typeid(void);
   TypeMap["remove-atom"] = &typeid(void);
-  TypeMap["remove-sphere"] = &typeid(double);
   TypeMap["repeat-box"] = &typeid(VectorValue);
   TypeMap["rotate-origin"] = &typeid(double);
@@ -350 +354 @@
   TypeMap["select-all-molecules"] = &typeid(void);
   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-id"] = &typeid(molecule);
   TypeMap["select-molecule-of-atom"] = &typeid(atom);
@@ -363 +369 @@
   TypeMap["unselect-all-molecules"] = &typeid(void);
   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-id"] = &typeid(molecule);
   TypeMap["unselect-molecule-of-atom"] = &typeid(atom);
@@ -469 +477 @@
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-all-molecules") );
   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-of-atom") );
@@ -475 +485 @@
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-all-molecules") );
   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-id") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "unselect-molecule-of-atom") );
@@ -489 +501 @@
   MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "input") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "output") );
-  MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "remove-sphere") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "repeat-box") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("world", "scale-box") );
@@ -528 +539 @@
   generic.insert("redo");
   generic.insert("remove-atom");
-  generic.insert("remove-sphere");
   generic.insert("repeat-box");
   generic.insert("rotate-origin");
@@ -540 +550 @@
   generic.insert("select-all-molecules");
   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-of-atom");
@@ -553 +565 @@
   generic.insert("unselect-all-molecules");
   generic.insert("unselect-atom-by-id");
+  generic.insert("unselect-atoms-inside-cuboid");
+  generic.insert("unselect-atoms-inside-sphere");
   generic.insert("unselect-molecule-by-id");
   generic.insert("unselect-molecule-of-atom");
@@ -873 +887 @@
   new SelectionClearAllMoleculesAction();
   new SelectionAllAtomsAction();
+  new SelectionAllAtomsInsideCuboidAction();
+  new SelectionAllAtomsInsideSphereAction();
   new SelectionAllAtomsOfMoleculeAction();
   new SelectionAllMoleculesAction();
@@ -879 +895 @@
   new SelectionMoleculeOfAtomAction();
   new SelectionNotAllAtomsAction();
+  new SelectionNotAllAtomsInsideCuboidAction();
+  new SelectionNotAllAtomsInsideSphereAction();
   new SelectionNotAllAtomsOfMoleculeAction();
   new SelectionNotAllMoleculesAction();
@@ -895 +913 @@
   new WorldInputAction();
   new WorldOutputAction();
-  new WorldRemoveSphereOfAtomsAction();
   new WorldRepeatBoxAction();
   new WorldScaleBoxAction();