source: src/Descriptors/AtomDescriptor.hpp@ 7a1ce5

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 7a1ce5 was 7a1ce5, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Rebuilt AtomDescriptors using PIMPL-Idiom and added unittest for descriptors
  • Property mode set to 100644
File size: 1.4 KB
Line 
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
11
12#include <vector>
13#include <map>
14#include <boost/shared_ptr.hpp>
15#include "World.hpp"
16
17class atom;
18
19// internal implementation, allows assignment, copying etc
20class AtomDescripter_impl;
21
22class AtomDescriptor {
23 friend atom* World::getAtom(AtomDescriptor descriptor);
24 friend std::vector<atom*> World::getAllAtoms(AtomDescriptor descriptor);
25
26 friend AtomDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
27 friend AtomDescriptor operator||(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
28 friend AtomDescriptor operator!(const AtomDescriptor &arg);
29
30public:
31 typedef boost::shared_ptr<AtomDescriptor_impl> impl_ptr;
32
33 AtomDescriptor(impl_ptr);
34 AtomDescriptor(const AtomDescriptor&);
35 ~AtomDescriptor();
36
37 AtomDescriptor &operator=(AtomDescriptor &);
38
39protected:
40 atom* find();
41 std::vector<atom*> findAll();
42 impl_ptr get_impl() const;
43
44private:
45 impl_ptr impl;
46};
47
48// Functions to construct actual descriptors
49AtomDescriptor AllAtoms();
50AtomDescriptor NoAtoms();
51
52// no true short circuit, but the test of the second descriptor wont be done
53AtomDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
54AtomDescriptor operator||(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
55AtomDescriptor operator!(const AtomDescriptor &arg);
56
57#endif /* ATOMDESCRIPTOR_HPP_ */
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