source: src/Descriptors/AtomDescriptor.hpp@ fc1b24

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 fc1b24 was fc1b24, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added descriptors that allow multiple kinds of access to atoms
  • Property mode set to 100644
File size: 836 bytes
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#include<vector>
12#include<map>
13#include "World.hpp"
14
15class atom;
16
17class AtomDescriptor
18{
19public:
20 friend atom* World::getAtom(AtomDescriptor& descriptor);
21 friend std::vector<atom*> World::getAllAtoms(AtomDescriptor& descriptor);
22
23 AtomDescriptor();
24 virtual ~AtomDescriptor();
25
26protected:
27 virtual atom* find()=0;
28 virtual std::vector<atom*> findAll()=0;
29 std::map<int,atom*>& getAtoms();
30};
31
32class AtomPredicateDescriptor : public AtomDescriptor{
33public:
34 AtomPredicateDescriptor();
35 virtual ~AtomPredicateDescriptor();
36
37protected:
38 virtual atom *find();
39 virtual std::vector<atom*> findAll();
40 virtual bool predicate(std::pair<int,atom*>)=0;
41};
42
43#endif /* ATOMDESCRIPTOR_HPP_ */
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