source: src/Descriptors/AtomDescriptor.hpp@ d1c5e2

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 d1c5e2 was d1c5e2, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Improved Descriptor mechanism to allow calculations using descriptors.
  • Property mode set to 100644
File size: 2.5 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
19class AtomDescriptor
20{
21public:
22
23 typedef boost::shared_ptr<AtomDescriptor> desc_ptr;
24
25 friend atom* World::getAtom(AtomDescriptor& descriptor);
26 friend std::vector<atom*> World::getAllAtoms(AtomDescriptor& descriptor);
27
28 AtomDescriptor();
29 virtual ~AtomDescriptor();
30 AtomDescriptor(const AtomDescriptor&);
31
32 virtual bool predicate(std::pair<int,atom*>)=0;
33 // clone is only used internally to generate operators
34 virtual desc_ptr clone() const=0;
35
36protected:
37 virtual atom* find();
38 virtual std::vector<atom*> findAll();
39 std::map<int,atom*>& getAtoms();
40};
41
42class AtomAndDescriptor : public AtomDescriptor
43{
44 friend AtomAndDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
45public:
46 AtomAndDescriptor(const AtomAndDescriptor&);
47 ~AtomAndDescriptor();
48
49 virtual desc_ptr clone() const;
50 virtual bool predicate(std::pair<int,atom*>);
51
52private:
53 desc_ptr lhs;
54 desc_ptr rhs;
55
56 // private constructor to enforce construction through operators
57 AtomAndDescriptor(const AtomDescriptor &_lhs, const AtomDescriptor &_rhs);
58};
59
60class AtomOrDescriptor : public AtomDescriptor
61{
62 friend AtomOrDescriptor operator||(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
63public:
64 AtomOrDescriptor(const AtomOrDescriptor &);
65 ~AtomOrDescriptor();
66
67 virtual desc_ptr clone() const;
68 virtual bool predicate(std::pair<int,atom*>);
69
70private:
71 desc_ptr lhs;
72 desc_ptr rhs;
73
74 // private constructor to enforce construction through operators
75 AtomOrDescriptor(const AtomDescriptor &_lhs, const AtomDescriptor &_rhs);
76};
77
78class AtomNotDescriptor : public AtomDescriptor
79{
80 friend AtomNotDescriptor operator!(const AtomDescriptor &arg);
81public:
82 AtomNotDescriptor(const AtomNotDescriptor &);
83 ~AtomNotDescriptor();
84
85 virtual desc_ptr clone() const;
86 virtual bool predicate(std::pair<int,atom*>);
87
88private:
89 desc_ptr arg;
90
91 // protected constructor to enforce construction through operators
92 AtomNotDescriptor(const AtomDescriptor &_arg);
93};
94
95// no true short circuit, but the test of the second descriptor wont be done
96AtomAndDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
97AtomOrDescriptor operator||(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
98AtomNotDescriptor operator!(const AtomDescriptor &arg);
99
100#endif /* ATOMDESCRIPTOR_HPP_ */
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