Changeset 97445f for src/Descriptors/MoleculeDescriptor_impl.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:

795c0f

Parents:

270bdf

git-author:

Frederik Heber <heber@…> (06/01/15 07:42:00)

git-committer:

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

Message:

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

• this required to adapt all MoleculeDescriptors accordingly.

File:

• src/Descriptors/MoleculeDescriptor_impl.hpp (modified) (9 diffs)

src/Descriptors/MoleculeDescriptor_impl.hpp

@@ -30 +30 @@
    * Implement this abstract Method to make a concrete MoleculeDescriptor pick certain Molecules
    */
-  virtual bool predicate(std::pair<moleculeId_t,molecule*>)=0;
+  virtual bool predicate(const std::pair<moleculeId_t,const molecule*>) const=0;
 
 protected:
@@ -43 +43 @@
 
   /**
+   * This method is called when the Descriptor is used to find the first matching
+   * Molecule. Walks through all Molecules and stops on the first match. Can be implemented
+   * when the searched Molecule can be found in a more efficient way. Calculated
+   * Moleculedescriptors will always use this method, so no improvement there.
+   */
+  virtual const molecule* find() const;
+
+  /**
    * This method is called when the Descriptor is used to find all matching Molecules.
    * Walks through all Molecules and tests the predicate on each one. A vector of all
@@ -48 +56 @@
    */
   virtual std::vector<molecule*> findAll();
+
+  /**
+   * This method is called when the Descriptor is used to find all matching Molecules.
+   * Walks through all Molecules and tests the predicate on each one. A vector of all
+   * matching Molecules is returned.
+   */
+  virtual std::vector<const molecule*> findAll() const;
 
   /**
@@ -57 +72 @@
   World::MoleculeSet& getMolecules();
 
+  /**
+   * This method is used internally to query the Set of Molecules from the world.
+   * By using this method derived classes can also access the Internal World Datastructre.
+   * Implemented in full in the Base Descriptor Implementation, so only this one method
+   * needs to be friend with the World class.
+   */
+  const World::MoleculeSet& getMolecules() const;
+
   void checkAndAdd(std::vector<molecule*>*,std::pair<moleculeId_t,molecule*>);
+
+  void checkAndAdd(std::vector<const molecule*>*,std::pair<moleculeId_t,const molecule*>) const;
 };
 
@@ -73 +98 @@
    * Always returns true for any Molecule
    */
-  virtual bool predicate(std::pair<moleculeId_t,molecule*>);
+  virtual bool predicate(const std::pair<moleculeId_t,const molecule*>) const;
 };
 
@@ -88 +113 @@
    * Always returns false for any Molecule
    */
-  virtual bool predicate(std::pair<moleculeId_t,molecule*>);
+  virtual bool predicate(const std::pair<moleculeId_t,const molecule*>) const;
 };
 
@@ -106 +131 @@
    * second Descriptor to decide if an Molecule should be selected.
    */
-  virtual bool predicate(std::pair<moleculeId_t,molecule*>);
+  virtual bool predicate(const std::pair<moleculeId_t,const molecule*>) const;
 
 private:
@@ -126 +151 @@
    * second Descriptor to decide if an Molecule should be selected.
    */
-  virtual bool predicate(std::pair<moleculeId_t,molecule*>);
+  virtual bool predicate(const std::pair<moleculeId_t,const molecule*>) const;
 
 private:
@@ -145 +170 @@
    * Opposite of the given descriptor predicate.
    */
-  virtual bool predicate(std::pair<moleculeId_t,molecule*>);
+  virtual bool predicate(const std::pair<moleculeId_t,const molecule*>) const;
 
 private: