source: src/Descriptors/AtomDescriptor_impl.hpp@ 47d041

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 47d041 was 56f73b, checked in by Frederik Heber <heber@…>, 14 years ago

Added config.h also to all header files, code check test ascertain this in the future.

  • as we want to use config.h to pass stuff such as MEMDEBUG, NDEBUG, LOG_OBSERVER, we have to make sure that it is present in each and every file.
  • split up CodeChecks/testsuite.at: each test has its own .at file.
  • Property mode set to 100644
File size: 4.0 KB
Line 
1#ifndef ATOMDESCRIPTOR_IMPL_HPP
2#define ATOMDESCRIPTOR_IMPL_HPP
3
4// include config.h
5#ifdef HAVE_CONFIG_H
6#include <config.h>
7#endif
8
9
10#include "Descriptors/AtomDescriptor.hpp"
11
12/************************ Declarations of implementation Objects ************************/
13
14/**
15 * This class implements a general Base class for AtomDescriptors using the PIMPL-Idiom
16 *
17 * The predicate for this class is empty and should be implemented by derived classes.
18 * By the predicate it is described which atoms should be picked for a given descriptor.
19 */
20
21class AtomDescriptor_impl
22{
23 friend class AtomDescriptor;
24public:
25
26 AtomDescriptor_impl();
27 virtual ~AtomDescriptor_impl();
28
29 /**
30 * Implement this abstract Method to make a concrete AtomDescriptor pick certain Atoms
31 */
32 virtual bool predicate(std::pair<atomId_t,atom*>)=0;
33
34protected:
35
36 /**
37 * This method is called when the Descriptor is used to find the first matching
38 * Atom. Walks through all Atoms and stops on the first match. Can be implemented
39 * when the searched Atom can be found in a more efficient way. Calculated
40 * Atomdescriptors will always use this method, so no improvement there.
41 */
42 virtual atom* find();
43
44 /**
45 * This method is called when the Descriptor is used to find all matching Atoms.
46 * Walks through all Atoms and tests the predicate on each one. A vector of all
47 * matching Atoms is returned.
48 */
49 virtual std::vector<atom*> findAll();
50
51 /**
52 * This method is used internally to query the Set of Atoms from the world.
53 * By using this method derived classes can also access the Internal World Datastructre.
54 * Implemented in full in the Base Descriptor Implementation, so only this one method
55 * needs to be friend with the World class.
56 */
57 World::AtomSet& getAtoms();
58
59 void checkAndAdd(std::vector<atom*>*,std::pair<atomId_t,atom*>);
60};
61
62/************************** Universe and Emptyset *****************/
63
64/**
65 * A simple AtomDescriptor that will always match all Atoms present in the World.
66 */
67class AtomAllDescriptor_impl : public AtomDescriptor_impl {
68public:
69 AtomAllDescriptor_impl();
70 virtual ~AtomAllDescriptor_impl();
71
72 /**
73 * Always returns true for any Atom
74 */
75 virtual bool predicate(std::pair<atomId_t,atom*>);
76};
77
78
79/**
80 * An AtomDescriptor that never matches any Atom in the World.
81 */
82class AtomNoneDescriptor_impl : public AtomDescriptor_impl {
83public:
84 AtomNoneDescriptor_impl();
85 virtual ~AtomNoneDescriptor_impl();
86
87 /**
88 * Always returns false for any Atom
89 */
90 virtual bool predicate(std::pair<atomId_t,atom*>);
91};
92
93/************************** Operator stuff ************************/
94
95/**
96 * Intersection of two AtomDescriptors
97 */
98class AtomAndDescriptor_impl : public AtomDescriptor_impl
99{
100public:
101 AtomAndDescriptor_impl(AtomDescriptor::impl_ptr _lhs, AtomDescriptor::impl_ptr _rhs);
102 ~AtomAndDescriptor_impl();
103
104 /**
105 * This predicate uses the predicate from the first && the predicate from the
106 * second Descriptor to decide if an Atom should be selected.
107 */
108 virtual bool predicate(std::pair<atomId_t,atom*>);
109
110private:
111 AtomDescriptor::impl_ptr lhs;
112 AtomDescriptor::impl_ptr rhs;
113};
114
115/**
116 * Union of two AtomDescriptors
117 */
118class AtomOrDescriptor_impl : public AtomDescriptor_impl
119{
120public:
121 AtomOrDescriptor_impl(AtomDescriptor::impl_ptr _lhs, AtomDescriptor::impl_ptr _rhs);
122 virtual ~AtomOrDescriptor_impl();
123
124 /**
125 * This predicate uses the predicate form the first || the predicate from the
126 * second Descriptor to decide if an Atom should be selected.
127 */
128 virtual bool predicate(std::pair<atomId_t,atom*>);
129
130private:
131 AtomDescriptor::impl_ptr lhs;
132 AtomDescriptor::impl_ptr rhs;
133};
134
135/**
136 * Set Inversion of a Descriptor
137 */
138class AtomNotDescriptor_impl : public AtomDescriptor_impl
139{
140public:
141 AtomNotDescriptor_impl(AtomDescriptor::impl_ptr _arg);
142 virtual ~AtomNotDescriptor_impl();
143
144 /**
145 * Opposite of the given descriptor predicate.
146 */
147 virtual bool predicate(std::pair<atomId_t,atom*>);
148
149private:
150 AtomDescriptor::impl_ptr arg;
151};
152
153#endif //ATOMDESCRIPTOR_IMPL_HPP
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