source: src/Box.hpp@ c38826

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Last change on this file since c38826 was 6c438f, checked in by Frederik Heber <heber@…>, 14 years ago

Merge branch 'StructureRefactoring' into Shapes

Conflicts:

src/Box.cpp
src/Box.hpp
src/Descriptors/AtomShapeDescriptor.cpp
src/Descriptors/AtomShapeDescriptor.hpp
src/Descriptors/AtomShapeDescriptor_impl.hpp
src/LinearAlgebra/Line.cpp
src/LinearAlgebra/Line.hpp
src/LinearAlgebra/Matrix.cpp
src/LinearAlgebra/Matrix.hpp
src/Makefile.am
src/Shapes/BaseShapes.cpp
src/Shapes/BaseShapes_impl.hpp
src/Shapes/Shape.cpp
src/Shapes/Shape.hpp
src/Shapes/ShapeOps_impl.hpp
src/Shapes/Shape_impl.hpp
src/unittests/ShapeUnittest.cpp

  • 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 Shape;
14class Plane;
15
16#include <list>
17#include <vector>
18#include "LinearAlgebra/VectorSet.hpp"
19
20/**
21 * A simple class that can be used to store periodic Boxes
22 * in the form of a parallelepiped.
23 *
24 * Stores a matrix that can be used to translate from periodic
25 * [0,1) space as well as the inverse that is needed to
26 * translate back to that space.
27 */
28class Box
29{
30public:
31 typedef enum{
32 Wrap,
33 Bounce,
34 Ignore
35 } BoundaryCondition_t;
36
37 typedef vector<BoundaryCondition_t> Conditions_t;
38
39 Box();
40 Box(const Box&);
41 virtual ~Box();
42
43 /**
44 * Get the matrix describing the form of the parallelepiped
45 */
46 const Matrix &getM() const;
47
48 /**
49 * Get the inverse of the matrix M (see above).
50 */
51 const Matrix &getMinv() const;
52
53 /**
54 * Set the form of the parallelepiped.
55 */
56 void setM(Matrix);
57
58 Box &operator=(const Box&);
59 Box &operator=(const Matrix&);
60
61 /**
62 * Translate a point from [0,1) to the boxed space.
63 */
64 Vector translateIn(const Vector &point) const;
65
66 /**
67 * Translate a point from the boxed space to the [0,1) space.
68 */
69 Vector translateOut(const Vector &point) const;
70
71 /**
72 * Wrap a point so that it will lie within the space defined by the box.
73 */
74 Vector WrapPeriodically(const Vector &point) const;
75
76 /**
77 * Checks whether a given vector is inside the box.
78 */
79 bool isInside(const Vector &point) const;
80
81 /**
82 * Produce corresponding points in several adjacent boxes.
83 *
84 * n specifies the number of times the point is expanded.
85 * Carefull, needs O(n^3) time and produces as many vectors.
86 */
87 VECTORSET(std::list) explode(const Vector &point,int n) const;
88 VECTORSET(std::list) explode(const Vector &point) const;
89
90 /**
91 * Calculate the distance of two points in the periodic space
92 * defined by this box
93 */
94 double periodicDistanceSquared(const Vector &point1,const Vector &point2) const;
95
96 /**
97 * Calculate the distance of two points in the periodic space
98 * defined by this box
99 */
100 double periodicDistance(const Vector &point1,const Vector &point2) const;
101
102 Shape getShape() const;
103 const Conditions_t getConditions();
104 void setCondition(int,BoundaryCondition_t);
105
106 const vector<pair<Plane,Plane> > getBoundingPlanes();
107
108 void setCuboid(const Vector&);
109
110private:
111 Conditions_t conditions;
112 Matrix *M; //!< Defines the layout of the box
113 Matrix *Minv; //!< Inverse of M to avoid recomputation
114};
115
116#endif /* BOX_HPP_ */
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