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Last change
on this file since 97dff0 was 7afb77, checked in by Frederik Heber <heber@…>, 13 years ago |
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Added AtomsWithinDistanceOf descriptor.
- this is basically just a nice interface to LinkedCell_View which is used
internally to find the atoms.
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Property mode
set to
100644
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File size:
818 bytes
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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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| 19 | bool predicate(std::pair<atomId_t,atom*> atom);
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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 std::vector<atom*> findAll();
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| 25 |
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| 26 | private:
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| 27 | const double distance;
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| 28 | const double distanceSquared;
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| 29 | const Vector position;
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| 30 | };
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| 31 |
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| 32 | #endif //ATOMSWITHINDISTANCEOFDESCRIPTOR_IMPL_HPP
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