source: src/Box.hpp@ 5f8660a

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Last change on this file since 5f8660a was 57f243, checked in by Frederik Heber <heber@…>, 14 years ago

Created libMolecuilderLinearAlgebra.

  • is shared.
  • contains the following classes: Line, Plane, Space, Vector, Matrix, gslvector, gslmatrix, linearsystemofequations
  • had to change include path almost everywhere
  • change linkin in src/ and src/unittests/Makefile.am
  • Property mode set to 100644
File size: 2.5 KB
Line 
1/*
2 * Box.hpp
3 *
4 * Created on: Jun 30, 2010
5 * Author: crueger
6 */
7
8#ifndef BOX_HPP_
9#define BOX_HPP_
10
11class Matrix;
12class Vector;
13class Plane;
14
15#include <list>
16#include <vector>
17#include "LinearAlgebra/VectorSet.hpp"
18
19/**
20 * A simple class that can be used to store periodic Boxes
21 * in the form of a parallelepiped.
22 *
23 * Stores a matrix that can be used to translate from periodic
24 * [0,1) space as well as the inverse that is needed to
25 * translate back to that space.
26 */
27class Box
28{
29public:
30 typedef enum{
31 Wrap,
32 Bounce,
33 Ignore
34 } BoundaryCondition_t;
35
36 typedef vector<BoundaryCondition_t> Conditions_t;
37
38 Box();
39 Box(const Box&);
40 virtual ~Box();
41
42 /**
43 * Get the matrix describing the form of the parallelepiped
44 */
45 const Matrix &getM() const;
46
47 /**
48 * Get the inverse of the matrix M (see above).
49 */
50 const Matrix &getMinv() const;
51
52 /**
53 * Set the form of the parallelepiped.
54 */
55 void setM(Matrix);
56
57 Box &operator=(const Box&);
58 Box &operator=(const Matrix&);
59
60 /**
61 * Translate a point from [0,1) to the boxed space.
62 */
63 Vector translateIn(const Vector &point) const;
64
65 /**
66 * Translate a point from the boxed space to the [0,1) space.
67 */
68 Vector translateOut(const Vector &point) const;
69
70 /**
71 * Wrap a point so that it will lie within the space defined by the box.
72 */
73 Vector WrapPeriodically(const Vector &point) const;
74
75 /**
76 * Checks whether a given vector is inside the box.
77 */
78 bool isInside(const Vector &point) const;
79
80 /**
81 * Produce corresponding points in several adjacent boxes.
82 *
83 * n specifies the number of times the point is expanded.
84 * Carefull, needs O(n^3) time and produces as many vectors.
85 */
86 VECTORSET(std::list) explode(const Vector &point,int n) const;
87 VECTORSET(std::list) explode(const Vector &point) const;
88
89 /**
90 * Calculate the distance of two points in the periodic space
91 * defined by this box
92 */
93 double periodicDistanceSquared(const Vector &point1,const Vector &point2) const;
94
95 /**
96 * Calculate the distance of two points in the periodic space
97 * defined by this box
98 */
99 double periodicDistance(const Vector &point1,const Vector &point2) const;
100
101 const Conditions_t getConditions();
102 void setCondition(int,BoundaryCondition_t);
103
104 const vector<pair<Plane,Plane> > getBoundingPlanes();
105
106 void setCuboid(const Vector&);
107
108private:
109 Conditions_t conditions;
110 Matrix *M; //!< Defines the layout of the box
111 Matrix *Minv; //!< Inverse of M to avoid recomputation
112};
113
114#endif /* BOX_HPP_ */
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