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
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Last change
on this file since 865a945 was 865a945, checked in by Tillmann Crueger <crueger@…>, 15 years ago |
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Added iterator structure that allows iterating over selected atoms in the World.
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-
Property mode
set to
100644
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File size:
1.5 KB
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| Rev | Line | |
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| [fc1b24] | 1 | /*
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| 2 | * AtomDescriptor.hpp
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| 3 | *
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| 4 | * Created on: Feb 5, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOMDESCRIPTOR_HPP_
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| 9 | #define ATOMDESCRIPTOR_HPP_
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| 10 |
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| [d1c5e2] | 11 |
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| 12 | #include <vector>
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| 13 | #include <map>
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| 14 | #include <boost/shared_ptr.hpp>
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| [fc1b24] | 15 | #include "World.hpp"
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| 16 |
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| [865a945] | 17 | class World;
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| [fc1b24] | 18 | class atom;
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| 19 |
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| [7a1ce5] | 20 | // internal implementation, allows assignment, copying etc
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| 21 | class AtomDescripter_impl;
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| [fc1b24] | 22 |
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| [7a1ce5] | 23 | class AtomDescriptor {
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| [865a945] | 24 | // close coupling to the world to allow access
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| [7a1ce5] | 25 | friend atom* World::getAtom(AtomDescriptor descriptor);
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| 26 | friend std::vector<atom*> World::getAllAtoms(AtomDescriptor descriptor);
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| [865a945] | 27 | friend class World::AtomIterator;
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| [d1c5e2] | 28 |
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| [7a1ce5] | 29 | friend AtomDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
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| 30 | friend AtomDescriptor operator||(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
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| 31 | friend AtomDescriptor operator!(const AtomDescriptor &arg);
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| [fc1b24] | 32 |
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| 33 | public:
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| [7a1ce5] | 34 | typedef boost::shared_ptr<AtomDescriptor_impl> impl_ptr;
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| [d1c5e2] | 35 |
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| [7a1ce5] | 36 | AtomDescriptor(impl_ptr);
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| 37 | AtomDescriptor(const AtomDescriptor&);
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| 38 | ~AtomDescriptor();
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| [fc1b24] | 39 |
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| [7a1ce5] | 40 | AtomDescriptor &operator=(AtomDescriptor &);
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| [d1c5e2] | 41 |
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| [7a1ce5] | 42 | protected:
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| 43 | atom* find();
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| 44 | std::vector<atom*> findAll();
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| 45 | impl_ptr get_impl() const;
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| [d1c5e2] | 46 |
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| 47 | private:
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| [7a1ce5] | 48 | impl_ptr impl;
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| [d1c5e2] | 49 | };
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| 50 |
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| [7a1ce5] | 51 | // Functions to construct actual descriptors
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| 52 | AtomDescriptor AllAtoms();
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| 53 | AtomDescriptor NoAtoms();
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| [d1c5e2] | 54 |
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| 55 | // no true short circuit, but the test of the second descriptor wont be done
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| [7a1ce5] | 56 | AtomDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
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| 57 | AtomDescriptor operator||(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
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| 58 | AtomDescriptor operator!(const AtomDescriptor &arg);
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| [d1c5e2] | 59 |
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| [fc1b24] | 60 | #endif /* ATOMDESCRIPTOR_HPP_ */
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