source: src/Box.hpp@ c66537

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Last change on this file since c66537 was 57f243, checked in by Frederik Heber <heber@…>, 15 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
RevLine 
[83c09a]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
[3dcb1f]11class Matrix;
12class Vector;
[29ac78]13class Plane;
[83c09a]14
[89e820]15#include <list>
[77374e]16#include <vector>
[57f243]17#include "LinearAlgebra/VectorSet.hpp"
[89e820]18
[abd8f7]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 */
[83c09a]27class Box
28{
29public:
[77374e]30 typedef enum{
31 Wrap,
32 Bounce,
33 Ignore
34 } BoundaryCondition_t;
35
36 typedef vector<BoundaryCondition_t> Conditions_t;
37
[83c09a]38 Box();
[7579a4b]39 Box(const Box&);
[83c09a]40 virtual ~Box();
41
[abd8f7]42 /**
43 * Get the matrix describing the form of the parallelepiped
44 */
[7579a4b]45 const Matrix &getM() const;
[abd8f7]46
47 /**
48 * Get the inverse of the matrix M (see above).
49 */
[7579a4b]50 const Matrix &getMinv() const;
[abd8f7]51
52 /**
53 * Set the form of the parallelepiped.
54 */
[83c09a]55 void setM(Matrix);
[7579a4b]56
57 Box &operator=(const Box&);
58 Box &operator=(const Matrix&);
59
[abd8f7]60 /**
61 * Translate a point from [0,1) to the boxed space.
62 */
[014475]63 Vector translateIn(const Vector &point) const;
[abd8f7]64
65 /**
66 * Translate a point from the boxed space to the [0,1) space.
67 */
[014475]68 Vector translateOut(const Vector &point) const;
[3dcb1f]69
[abd8f7]70 /**
71 * Wrap a point so that it will lie within the space defined by the box.
72 */
[014475]73 Vector WrapPeriodically(const Vector &point) const;
[abd8f7]74
[0ff6b5]75 /**
76 * Checks whether a given vector is inside the box.
77 */
78 bool isInside(const Vector &point) const;
79
[abd8f7]80 /**
81 * Produce corresponding points in several adjacent boxes.
[a630fd]82 *
83 * n specifies the number of times the point is expanded.
84 * Carefull, needs O(n^3) time and produces as many vectors.
[abd8f7]85 */
[7ac4af]86 VECTORSET(std::list) explode(const Vector &point,int n) const;
87 VECTORSET(std::list) explode(const Vector &point) const;
[527de2]88
[abd8f7]89 /**
90 * Calculate the distance of two points in the periodic space
91 * defined by this box
92 */
[014475]93 double periodicDistanceSquared(const Vector &point1,const Vector &point2) const;
[abd8f7]94
95 /**
96 * Calculate the distance of two points in the periodic space
97 * defined by this box
98 */
[014475]99 double periodicDistance(const Vector &point1,const Vector &point2) const;
[f429d7]100
[77374e]101 const Conditions_t getConditions();
102 void setCondition(int,BoundaryCondition_t);
103
[29ac78]104 const vector<pair<Plane,Plane> > getBoundingPlanes();
105
[e1ab97]106 void setCuboid(const Vector&);
107
[83c09a]108private:
[77374e]109 Conditions_t conditions;
[83c09a]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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