source: src/Descriptors/AtomDescriptor.hpp@ 808fd3

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
Last change on this file since 808fd3 was 6e97e5, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added a generic Iterator that can be used to iterate only over certain parts of an internal data structure

  • Property mode set to 100644
File size: 3.4 KB
RevLine 
[fc1b24]1/*
2 * AtomDescriptor.hpp
3 *
4 * Created on: Feb 5, 2010
5 * Author: crueger
6 */
7
8#ifndef ATOMDESCRIPTOR_HPP_
9#define ATOMDESCRIPTOR_HPP_
10
[d1c5e2]11
12#include <vector>
13#include <map>
14#include <boost/shared_ptr.hpp>
[fc1b24]15#include "World.hpp"
16
[865a945]17class World;
[fc1b24]18class atom;
19
[7a1ce5]20// internal implementation, allows assignment, copying etc
21class AtomDescripter_impl;
[fc1b24]22
[dbb474]23/**
24 * An AtomDescriptor describes a Set of Atoms from the World. Can be used for any method that needs to work on
25 * a specific set of Atoms.
26 *
27 * This Class is implemented using the PIMPL-Idion, i.e. this class only contains an abstract structure
28 * that forwards any request to a wrapped pointer-to-implementation. This way operators and calculations
29 * on Descriptors are possible.
30 *
31 * Concrete Implementation Objects can be shared between multiple Wrappers, so make sure that
32 * any Implementation remainst constant during lifetime.
33 */
[7a1ce5]34class AtomDescriptor {
[865a945]35 // close coupling to the world to allow access
[7a1ce5]36 friend atom* World::getAtom(AtomDescriptor descriptor);
37 friend std::vector<atom*> World::getAllAtoms(AtomDescriptor descriptor);
[6e97e5]38 template <class,class,class> friend class SelectiveIterator;
[d1c5e2]39
[7a1ce5]40 friend AtomDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
41 friend AtomDescriptor operator||(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
42 friend AtomDescriptor operator!(const AtomDescriptor &arg);
[fc1b24]43
44public:
[dbb474]45 typedef boost::shared_ptr<AtomDescriptor_impl> impl_ptr; //!< Allow easy changes of the pointer-to-implementation type
[d1c5e2]46
[7a1ce5]47 AtomDescriptor(impl_ptr);
[dbb474]48
49 /**
50 * Copy constructor.
51 * Takes the Implementation from the copied object and sets it's own pointer to link there.
52 * This way the actuall implementation object is shared between copy and original
53 */
[7a1ce5]54 AtomDescriptor(const AtomDescriptor&);
55 ~AtomDescriptor();
[fc1b24]56
[dbb474]57 /**
58 * Assignment Operator.
59 *
60 * Implemented by setting the pointer to the new Implementation.
61 */
[7a1ce5]62 AtomDescriptor &operator=(AtomDescriptor &);
[d1c5e2]63
[7a1ce5]64protected:
[dbb474]65 /**
66 * forward Method to implementation
67 */
[7a1ce5]68 atom* find();
[dbb474]69
70 /**
71 * forward Method to implementation
72 */
[7a1ce5]73 std::vector<atom*> findAll();
[dbb474]74
75 /**
76 * Return the implementation this Wrapper currently points to.
77 * Used for copying, assignment and in Iterators over subsets of the World.
78 */
[7a1ce5]79 impl_ptr get_impl() const;
[d1c5e2]80
81private:
[7a1ce5]82 impl_ptr impl;
[d1c5e2]83};
84
[dbb474]85/**
86 * produce an Atomdescriptor that at the point of construction contains an implementation that matches all Atoms
87 */
[7a1ce5]88AtomDescriptor AllAtoms();
[dbb474]89
90/**
91 * produce an Atomdescriptor that at the point of construction contains an implementation that matches no Atoms
92 */
[7a1ce5]93AtomDescriptor NoAtoms();
[d1c5e2]94
[dbb474]95/**
96 * Set Intersection for two Atomdescriptors. The resulting Atomdescriptor will only match an Atom if both
97 * given Atomdescriptors also match. Uses short circuit inside, so the second predicate wont be called
98 * when the first one failed.
99 */
[7a1ce5]100AtomDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
[dbb474]101
102/**
103 * Set Union for two AtomDescriptors. The resulting AtomDescriptor will match an Atom if at least one of
104 * the two given AtomDescriptors does match. Used short circuit inside, so the second predicate wont
105 * be called when the first one failed.
106 */
[7a1ce5]107AtomDescriptor operator||(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
[dbb474]108
109/**
110 * Set inversion for an AtomDescriptor. Matches an Atom if the given AtomDescriptor did not match.
111 */
[7a1ce5]112AtomDescriptor operator!(const AtomDescriptor &arg);
[d1c5e2]113
[fc1b24]114#endif /* ATOMDESCRIPTOR_HPP_ */
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