Changeset 66e95e for src/Descriptors/AtomDescriptor.hpp

Timestamp:

Mar 4, 2010, 10:34:52 AM (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:

b31bc4, e6a9c1

Parents:

a28a83 (diff), 57adc7 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'StructureRefactoring' into MenuRefactoring

File:

• src/Descriptors/AtomDescriptor.hpp (modified) (3 diffs)

src/Descriptors/AtomDescriptor.hpp

@@ -21 +21 @@
 class AtomDescripter_impl;
 
+/**
+ * An AtomDescriptor describes a Set of Atoms from the World. Can be used for any method that needs to work on
+ * a specific set of Atoms.
+ *
+ * This Class is implemented using the PIMPL-Idion, i.e. this class only contains an abstract structure
+ * that forwards any request to a wrapped pointer-to-implementation. This way operators and calculations
+ * on Descriptors are possible.
+ *
+ * Concrete Implementation Objects can be shared between multiple Wrappers, so make sure that
+ * any Implementation remainst constant during lifetime.
+ */
 class AtomDescriptor {
   // close coupling to the world to allow access
@@ -32 +43 @@
 
 public:
-  typedef boost::shared_ptr<AtomDescriptor_impl> impl_ptr;
+  typedef boost::shared_ptr<AtomDescriptor_impl> impl_ptr; //!< Allow easy changes of the pointer-to-implementation type
 
   AtomDescriptor(impl_ptr);
+
+  /**
+   * Copy constructor.
+   * Takes the Implementation from the copied object and sets it's own pointer to link there.
+   * This way the actuall implementation object is shared between copy and original
+   */
   AtomDescriptor(const AtomDescriptor&);
   ~AtomDescriptor();
 
+  /**
+   * Assignment Operator.
+   *
+   * Implemented by setting the pointer to the new Implementation.
+   */
   AtomDescriptor &operator=(AtomDescriptor &);
 
 protected:
+  /**
+   * forward Method to implementation
+   */
   atom* find();
+
+  /**
+   * forward Method to implementation
+   */
   std::vector<atom*> findAll();
+
+  /**
+   * Return the implementation this Wrapper currently points to.
+   * Used for copying, assignment and in Iterators over subsets of the World.
+   */
   impl_ptr get_impl() const;
 
@@ -49 +83 @@
 };
 
-// Functions to construct actual descriptors
+/**
+ * produce an Atomdescriptor that at the point of construction contains an implementation that matches all Atoms
+ */
 AtomDescriptor AllAtoms();
+
+/**
+ * produce an Atomdescriptor that at the point of construction contains an implementation that matches no Atoms
+ */
 AtomDescriptor NoAtoms();
 
-// no true short circuit, but the test of the second descriptor wont be done
+/**
+ * Set Intersection for two Atomdescriptors. The resulting Atomdescriptor will only match an Atom if both
+ * given Atomdescriptors also match. Uses short circuit inside, so the second predicate wont be called
+ * when the first one failed.
+ */
 AtomDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
+
+/**
+ * Set Union for two AtomDescriptors. The resulting AtomDescriptor will match an Atom if at least one of
+ * the two given AtomDescriptors does match. Used short circuit inside, so the second predicate wont
+ * be called when the first one failed.
+ */
 AtomDescriptor operator||(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
+
+/**
+ * Set inversion for an AtomDescriptor. Matches an Atom if the given AtomDescriptor did not match.
+ */
 AtomDescriptor operator!(const AtomDescriptor &arg);