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
        Candidate_v1.7.0
        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 3add4f was             6aad6f, checked in by Frederik Heber <heber@…>, 14 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.
  
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100644
               
             
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          | 
            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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