Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 775f3f was 795c0f, checked in by Frederik Heber <heber@…>, 10 years ago |
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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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| 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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| 19 | bool predicate(std::pair<atomId_t,const atom*> atom) const;
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| 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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| 23 | virtual atom *find();
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| 24 | virtual const atom *find() const;
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| 25 | virtual std::vector<atom*> findAll();
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| 26 | virtual std::vector<const atom*> findAll() const;
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| 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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