source: src/Descriptors/AtomDescriptor_impl.hpp@ 865a945

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 865a945 was 865a945, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added iterator structure that allows iterating over selected atoms in the World.

  • Property mode set to 100644
File size: 1.7 KB
Line 
1/************************ Declarations of implementation Objects ************************/
2
3class AtomDescriptor_impl
4{
5 friend class AtomDescriptor;
6public:
7
8 AtomDescriptor_impl();
9 virtual ~AtomDescriptor_impl();
10
11 virtual bool predicate(std::pair<int,atom*>)=0;
12
13protected:
14 virtual atom* find();
15 virtual std::vector<atom*> findAll();
16 std::map<int,atom*>& getAtoms();
17};
18
19/************************** Universe and Emptyset *****************/
20
21class AtomAllDescriptor_impl : public AtomDescriptor_impl {
22public:
23 AtomAllDescriptor_impl();
24 virtual ~AtomAllDescriptor_impl();
25 virtual bool predicate(std::pair<int,atom*>);
26};
27
28class AtomNoneDescriptor_impl : public AtomDescriptor_impl {
29public:
30 AtomNoneDescriptor_impl();
31 virtual ~AtomNoneDescriptor_impl();
32 virtual bool predicate(std::pair<int,atom*>);
33};
34
35/************************** Operator stuff ************************/
36
37class AtomAndDescriptor_impl : public AtomDescriptor_impl
38{
39public:
40 AtomAndDescriptor_impl(AtomDescriptor::impl_ptr _lhs, AtomDescriptor::impl_ptr _rhs);
41 ~AtomAndDescriptor_impl();
42 virtual bool predicate(std::pair<int,atom*>);
43
44private:
45 AtomDescriptor::impl_ptr lhs;
46 AtomDescriptor::impl_ptr rhs;
47};
48
49class AtomOrDescriptor_impl : public AtomDescriptor_impl
50{
51public:
52 AtomOrDescriptor_impl(AtomDescriptor::impl_ptr _lhs, AtomDescriptor::impl_ptr _rhs);
53 virtual ~AtomOrDescriptor_impl();
54 virtual bool predicate(std::pair<int,atom*>);
55
56private:
57 AtomDescriptor::impl_ptr lhs;
58 AtomDescriptor::impl_ptr rhs;
59};
60
61class AtomNotDescriptor_impl : public AtomDescriptor_impl
62{
63public:
64 AtomNotDescriptor_impl(AtomDescriptor::impl_ptr _arg);
65 virtual ~AtomNotDescriptor_impl();
66
67 virtual bool predicate(std::pair<int,atom*>);
68
69private:
70 AtomDescriptor::impl_ptr arg;
71};
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