source: src/Descriptors/AtomsWithinDistanceOfDescriptor_impl.hpp@ 97445f

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Last change on this file since 97445f was 7afb77, checked in by Frederik Heber <heber@…>, 13 years ago

Added AtomsWithinDistanceOf descriptor.

  • this is basically just a nice interface to LinkedCell_View which is used internally to find the atoms.
  • Property mode set to 100644
File size: 818 bytes
Line 
1#ifndef ATOMSWITHINDISTANCEOFDESCRIPTOR_IMPL_HPP
2#define ATOMSWITHINDISTANCEOFDESCRIPTOR_IMPL_HPP
3
4// include config.h
5#ifdef HAVE_CONFIG_H
6#include <config.h>
7#endif
8
9#include "LinearAlgebra/Vector.hpp"
10
11#include "Descriptors/AtomDescriptor_impl.hpp"
12
13class AtomsWithinDistanceOfDescriptor_impl : public AtomDescriptor_impl
14{
15public:
16 AtomsWithinDistanceOfDescriptor_impl(const double _distance, const Vector &_position);
17 virtual ~AtomsWithinDistanceOfDescriptor_impl();
18
19 bool predicate(std::pair<atomId_t,atom*> atom);
20
21protected:
22 // need to overide more than the standard methods to make this fast
23 virtual atom* find();
24 virtual std::vector<atom*> findAll();
25
26private:
27 const double distance;
28 const double distanceSquared;
29 const Vector position;
30};
31
32#endif //ATOMSWITHINDISTANCEOFDESCRIPTOR_IMPL_HPP
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