Changeset dbb474 for src/Descriptors/AtomDescriptor_impl.hpp

Timestamp:

Mar 3, 2010, 1:57:41 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

1c51c8

Parents:

a1510d

Message:

Improved Doxygen documentation

File:

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

src/Descriptors/AtomDescriptor_impl.hpp

@@ -5 +5 @@
 
 /************************ Declarations of implementation Objects ************************/
+
+/**
+ * This class implements a general Base class for AtomDescriptors using the PIMPL-Idiom
+ *
+ * The predicate for this class is empty and should be implemented by derived classes.
+ * By the predicate it is described which atoms should be picked for a given descriptor.
+ */
 
 class AtomDescriptor_impl
@@ -14 +21 @@
   virtual ~AtomDescriptor_impl();
 
+  /**
+   * Implement this abstract Method to make a concrete AtomDescriptor pick certain Atoms
+   */
   virtual bool predicate(std::pair<atomId_t,atom*>)=0;
 
 protected:
+
+  /**
+   * This method is called when the Descriptor is used to find the first matching
+   * Atom. Walks through all Atoms and stops on the first match. Can be implemented
+   * when the searched Atom can be found in a more efficient way. Calculated
+   * Atomdescriptors will always use this method, so no improvement there.
+   */
   virtual atom* find();
+
+  /**
+   * This method is called when the Descriptor is used to find all matching Atoms.
+   * Walks through all Atoms and tests the predicate on each one. A vector of all
+   * matching Atoms is returned.
+   */
   virtual std::vector<atom*> findAll();
+
+  /**
+   * This method is used internally to query the Set of Atoms 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.
+   */
   World::AtomSet& getAtoms();
 };
@@ -24 +54 @@
 /************************** Universe and Emptyset *****************/
 
+/**
+ * A simple AtomDescriptor that will always match all Atoms present in the World.
+ */
 class AtomAllDescriptor_impl : public AtomDescriptor_impl {
 public:
   AtomAllDescriptor_impl();
   virtual ~AtomAllDescriptor_impl();
+
+  /**
+   * Always returns true for any Atom
+   */
   virtual bool predicate(std::pair<atomId_t,atom*>);
 };
 
+
+/**
+ * An AtomDescriptor that never matches any Atom in the World.
+ */
 class AtomNoneDescriptor_impl : public AtomDescriptor_impl {
 public:
   AtomNoneDescriptor_impl();
   virtual ~AtomNoneDescriptor_impl();
+
+  /**
+   * Always returns false for any Atom
+   */
   virtual bool predicate(std::pair<atomId_t,atom*>);
 };
@@ -40 +85 @@
 /************************** Operator stuff ************************/
 
+/**
+ * Intersection of two AtomDescriptors
+ */
 class AtomAndDescriptor_impl : public AtomDescriptor_impl
 {
@@ -45 +93 @@
   AtomAndDescriptor_impl(AtomDescriptor::impl_ptr _lhs, AtomDescriptor::impl_ptr _rhs);
   ~AtomAndDescriptor_impl();
+
+  /**
+   * This predicate uses the predicate from the first && the predicate from the
+   * second Descriptor to decide if an Atom should be selected.
+   */
   virtual bool predicate(std::pair<atomId_t,atom*>);
 
@@ -52 +105 @@
 };
 
+/**
+ * Union of two AtomDescriptors
+ */
 class AtomOrDescriptor_impl : public AtomDescriptor_impl
 {
@@ -57 +113 @@
   AtomOrDescriptor_impl(AtomDescriptor::impl_ptr _lhs, AtomDescriptor::impl_ptr _rhs);
   virtual ~AtomOrDescriptor_impl();
+
+  /**
+   * This predicate uses the predicate form the first || the predicate from the
+   * second Descriptor to decide if an Atom should be selected.
+   */
   virtual bool predicate(std::pair<atomId_t,atom*>);
 
@@ -64 +125 @@
 };
 
+/**
+ * Set Inversion of a Descriptor
+ */
 class AtomNotDescriptor_impl : public AtomDescriptor_impl
 {
@@ -70 +134 @@
   virtual ~AtomNotDescriptor_impl();
 
+  /**
+   * Opposite of the given descriptor predicate.
+   */
   virtual bool predicate(std::pair<atomId_t,atom*>);