Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 1c350e0 was 795c0f, checked in by Frederik Heber <heber@…>, 10 years ago |
|
World::getAtoms() now has const versions as well.
- this in turn required to adapt all AtomDescriptors and some fixes, e.g.
predicate is now const member and works on const atom ptr.
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-
Property mode
set to
100644
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File size:
918 bytes
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| Rev | Line | |
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| [7afb77] | 1 | #ifndef ATOMSWITHINDISTANCEOFDESCRIPTOR_IMPL_HPP
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| 2 | #define ATOMSWITHINDISTANCEOFDESCRIPTOR_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 | #include "LinearAlgebra/Vector.hpp"
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| 10 |
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| 11 | #include "Descriptors/AtomDescriptor_impl.hpp"
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| 12 |
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| 13 | class AtomsWithinDistanceOfDescriptor_impl : public AtomDescriptor_impl
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| 14 | {
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| 15 | public:
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| 16 | AtomsWithinDistanceOfDescriptor_impl(const double _distance, const Vector &_position);
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| 17 | virtual ~AtomsWithinDistanceOfDescriptor_impl();
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| 18 |
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| [795c0f] | 19 | bool predicate(std::pair<atomId_t,const atom*> atom) const;
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| [7afb77] | 20 |
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| 21 | protected:
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| 22 | // need to overide more than the standard methods to make this fast
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| [795c0f] | 23 | virtual atom *find();
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| 24 | virtual const atom *find() const;
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| [7afb77] | 25 | virtual std::vector<atom*> findAll();
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| [795c0f] | 26 | virtual std::vector<const atom*> findAll() const;
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| [7afb77] | 27 |
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| 28 | private:
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| 29 | const double distance;
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| 30 | const double distanceSquared;
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| 31 | const Vector position;
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| 32 | };
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| 33 |
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| 34 | #endif //ATOMSWITHINDISTANCEOFDESCRIPTOR_IMPL_HPP
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|---|
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