Changeset 770287 for src/Actions

Timestamp:

Aug 9, 2010, 12:57:20 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:

481e92

Parents:

2218d94

Message:

new selection: select-molecules-atoms.

Location:

src/Actions

Files:

• Makefile.am (modified) (2 diffs)
• MapOfActions.cpp (modified) (8 diffs)
• SelectionAction/AllAtomsOfMoleculeAction.cpp (added)
• SelectionAction/AllAtomsOfMoleculeAction.hpp (added)

src/Actions/Makefile.am

@@ -118 +118 @@
 SELECTIONACTIONSOURCE = \
         SelectionAction/AllAtomsAction.cpp \
+        SelectionAction/AllAtomsOfMoleculeAction.cpp \
         SelectionAction/AllMoleculesAction.cpp \
         SelectionAction/AtomByIdAction.cpp \
@@ -129 +130 @@
 SELECTIONACTIONHEADER = \
         SelectionAction/AllAtomsAction.hpp \
+        SelectionAction/AllAtomsOfMoleculeAction.hpp \
         SelectionAction/AllMoleculesAction.hpp \
         SelectionAction/AtomByIdAction.hpp \

src/Actions/MapOfActions.cpp

@@ -67 +67 @@
 #include "Actions/ParserAction/SaveXyzAction.hpp"
 #include "Actions/SelectionAction/AllAtomsAction.hpp"
+#include "Actions/SelectionAction/AllAtomsOfMoleculeAction.hpp"
 #include "Actions/SelectionAction/AllMoleculesAction.hpp"
 #include "Actions/SelectionAction/AtomByIdAction.hpp"
@@ -221 +222 @@
   DescriptionMap["select-atom-by-id"] = "select an atom by index";
   DescriptionMap["select-molecule-by-id"] = "select a molecule by index";
+  DescriptionMap["select-molecules-atoms"] = "select all atoms of a molecule";
   DescriptionMap["set-basis"] = "set the name of the gaussian basis set for MPQC";
   DescriptionMap["set-output"] = "specify output formats";
@@ -336 +338 @@
   TypeMap["save-temperature"] = &typeid(std::string);
   TypeMap["scale-box"] = &typeid(VectorValue);
+  TypeMap["select-all-atoms"] = &typeid(void);
+  TypeMap["select-all-molecules"] = &typeid(void);
+  TypeMap["select-atom-by-id"] = &typeid(atom);
+  TypeMap["select-molecule-by-id"] = &typeid(molecule);
+  TypeMap["select-molecules-atoms"] = &typeid(molecule);
   TypeMap["set-basis"] = &typeid(std::string);
   TypeMap["set-output"] = &typeid(std::vector<std::string>);
@@ -342 +349 @@
   TypeMap["suspend-in-water"] = &typeid(double);
   TypeMap["translate-mol"] = &typeid(VectorValue);
+  TypeMap["unselect-all-atoms"] = &typeid(void);
+  TypeMap["unselect-all-molecules"] = &typeid(void);
+  TypeMap["unselect-atom-by-id"] = &typeid(atom);
+  TypeMap["unselect-molecule-by-id"] = &typeid(molecule);
   TypeMap["verlet-integrate"] = &typeid(std::string);
   TypeMap["verbose"] = &typeid(int);
@@ -367 +378 @@
   TypeMap["periodic"] = &typeid(bool);
   TypeMap["position"] = &typeid(VectorValue);
-  TypeMap["select-all-atoms"] = &typeid(void);
-  TypeMap["select-all-molecules"] = &typeid(void);
-  TypeMap["select-atom-by-id"] = &typeid(atom);
-  TypeMap["select-molecule-by-id"] = &typeid(molecule);
   TypeMap["start-step"] = &typeid(int);
-  TypeMap["unselect-all-atoms"] = &typeid(void);
-  TypeMap["unselect-all-molecules"] = &typeid(void);
-  TypeMap["unselect-atom-by-id"] = &typeid(atom);
-  TypeMap["unselect-molecule-by-id"] = &typeid(molecule);
 
   TypeEnumMap[&typeid(void)] = None;
@@ -454 +457 @@
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-atom-by-id") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("selection", "select-molecule-by-id") );
+  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") );
@@ -520 +524 @@
   generic.insert("select-atom-by-id");
   generic.insert("select-molecule-by-id");
+  generic.insert("select-molecules-atoms");
   generic.insert("set-basis");
   generic.insert("set-output");
@@ -847 +852 @@
   new SelectionClearAllMoleculesAction();
   new SelectionAllAtomsAction();
+  new SelectionAllAtomsOfMoleculeAction();
   new SelectionAllMoleculesAction();
   new SelectionAtomByIdAction();