Changeset 795c0f for src/World.hpp

Timestamp:

Jul 24, 2015, 4:44:34 PM (9 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:

63fb7a

Parents:

97445f

git-author:

Frederik Heber <heber@…> (06/01/15 08:30:56)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:34)

Message:

World::getAtoms() now has const versions as well.

• this in turn required to adapt all AtomDescriptors and some fixes, e.g. predicate is now const member and works on const atom ptr.

File:

• src/World.hpp (modified) (3 diffs)

src/World.hpp

@@ -109 +109 @@
 
   typedef ATOMSET(std::vector) AtomComposite;
+  typedef CONSTATOMSET(std::vector) ConstAtomComposite;
 
     /******* Notifications *******/
@@ -176 +177 @@
 
   /**
+   * returns the first atom that matches a given descriptor.
+   * Do not rely on ordering for descriptors that match more than one atom.
+   */
+  const atom* getAtom(AtomDescriptor descriptor) const;
+
+  /**
    * returns a vector containing all atoms that match a given descriptor
    */
   AtomComposite getAllAtoms(AtomDescriptor descriptor);
+
+  /**
+   * returns a vector containing all atoms that match a given descriptor
+   */
+  ConstAtomComposite getAllAtoms(AtomDescriptor descriptor) const;
+
+  /**
+   * returns a vector containing all atoms that match a given descriptor
+   */
   AtomComposite getAllAtoms();
+
+  /**
+   * returns a vector containing all atoms that match a given descriptor
+   */
+  ConstAtomComposite getAllAtoms() const;
 
   /**
@@ -192 +213 @@
    * get the number of atoms in the World
    */
-  int numAtoms();
+  int numAtoms() const;
 
   /**