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 4a187d was 97445f, checked in by Frederik Heber <heber@…>, 9 years ago |
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World::getMolecules..() now has const versions as well.
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Property mode
set to
100644
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File size:
784 bytes
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| 1 | #ifndef MOLECULEORDERDESCRIPTOR_IMPL_HPP
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| 2 | #define MOLECULEORDERDESCRIPTOR_IMPL_HPP
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| 3 |
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| 4 | // include config.h
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| 5 | #ifdef HAVE_CONFIG_H
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| 6 | #include <config.h>
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| 7 | #endif
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| 8 |
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| 9 |
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| 10 | #include "Descriptors/MoleculeDescriptor_impl.hpp"
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| 11 |
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| 12 | class MoleculeOrderDescriptor_impl : public MoleculeDescriptor_impl
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| 13 | {
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| 14 | public:
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| 15 | MoleculeOrderDescriptor_impl(int _id);
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| 16 | virtual ~MoleculeOrderDescriptor_impl();
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| 17 |
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| 18 | bool predicate(const std::pair<moleculeId_t,const molecule*> _molecule) const;
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| 19 |
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| 20 | protected:
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| 21 | virtual molecule *find();
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| 22 | virtual const molecule *find() const;
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| 23 | virtual std::vector<molecule*> findAll();
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| 24 | virtual std::vector<const molecule*> findAll() const;
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| 25 |
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| 26 | World::MoleculeSet& getMolecules();
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| 27 | const World::MoleculeSet& getMolecules() const;
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| 28 |
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| 29 | private:
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| 30 | int id;
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| 31 | };
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| 32 |
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| 33 | #endif //MOLECULEORDERDESCRIPTOR_IMPL_HPP
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