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 48d20d was 6aad6f, checked in by Frederik Heber <heber@…>, 13 years ago |
FIX: molecule::containsAtom() is now const and has const param, added AtomIdSet::contains().
- AtomIdSet::contains() is predicate to whether id is contained, added unit
test function.
- also added molecule::containsAtom() on atomic id only.
|
-
Property mode
set to
100644
|
File size:
1.8 KB
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Rev | Line | |
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[5e6534] | 1 | /*
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| 2 | * AtomIdSet.hpp
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| 3 | *
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| 4 | * Created on: Feb 21, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOMIDSET_HPP_
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| 9 | #define ATOMIDSET_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | #include <boost/iterator/transform_iterator.hpp>
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| 18 |
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| 19 | #include <set>
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| 20 | #include <vector>
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| 21 |
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| 22 | #include "types.hpp"
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| 23 |
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| 24 | class atom;
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| 25 | struct FromIdToAtom :
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| 26 | public std::unary_function<atom *, atomId_t>
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| 27 | {
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| 28 | atom * operator()(atomId_t id) const;
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| 29 | };
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| 30 |
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| 31 | /** AtomIdSet is a set of atomic ids that however behave as a set of atoms.
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| 32 | *
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| 33 | * This class represents an iterable set of atoms that is however only stored as
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| 34 | * ids internally.
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| 35 | */
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| 36 | class AtomIdSet
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| 37 | {
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| 38 | public:
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| 39 | typedef std::set<atomId_t> atomIdSet;
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| 40 | typedef boost::transform_iterator<FromIdToAtom, atomIdSet::iterator, atom *, atomId_t> iterator;
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| 41 | typedef boost::transform_iterator<FromIdToAtom, atomIdSet::const_iterator, const atom *, atomId_t const &> const_iterator;
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| 42 |
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| 43 | AtomIdSet(const atomIdSet &_atoms);
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| 44 | AtomIdSet(const std::vector<atom *> &_atoms);
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| 45 | AtomIdSet();
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| 46 | ~AtomIdSet();
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| 47 |
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| 48 | iterator begin();
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| 49 | const_iterator begin() const;
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| 50 | iterator end();
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| 51 | const_iterator end() const;
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| 52 | bool empty() const;
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| 53 | size_t size() const;
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[6aad6f] | 54 | bool contains(const atom * const key) const;
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| 55 | bool contains(const atomId_t &id) const;
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[5e6534] | 56 | const_iterator find(const atom * const key) const;
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| 57 | const_iterator find(const atomId_t &id) const;
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| 58 | std::pair<iterator, bool> insert(const atom * const key);
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| 59 | std::pair<iterator, bool> insert(const atomId_t &id);
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| 60 | const_iterator erase(const_iterator &loc);
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| 61 | const_iterator erase(const atom * const key);
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| 62 | const_iterator erase(const atomId_t &id);
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| 63 |
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| 64 | /** Getter for internal set of atoms.
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| 65 | *
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| 66 | * @return set of atomic ids
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| 67 | */
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| 68 | const atomIdSet & getAtomIds() const {
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| 69 | return atoms;
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| 70 | }
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| 71 |
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| 72 | private:
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| 73 | //!> internal atoms stored by their ids
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| 74 | atomIdSet atoms;
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| 75 | };
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| 76 |
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| 77 |
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| 78 | #endif /* ATOMIDSET_HPP_ */
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