source: src/LinearAlgebra/Matrix.hpp@ c66537

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Last change on this file since c66537 was 31fb1d, checked in by Frederik Heber <heber@…>, 15 years ago

(un)select-atoms-inside-cuboid: cuboid may be rotated.

  • Matrix::rotate() sets contents to arbitrary rotation matrix.
  • BUGFIX: Matrix::transpose() was working only for symmetric matrices.
  • TEST: unit test cases for rotation() and transpose().
  • new options "angle-x", "angle-y", "angle-z"
  • (un)select-atoms-inside-cuboid: have these as optional arguments.
  • Property mode set to 100644
File size: 3.5 KB
Line 
1/*
2 * Matrix.hpp
3 *
4 * Created on: Jun 25, 2010
5 * Author: crueger
6 */
7
8#ifndef MATRIX_HPP_
9#define MATRIX_HPP_
10
11#include <iosfwd>
12#include "defs.hpp"
13
14/**
15 * Simple class to store matrices with a few extra functions
16 */
17
18class Vector;
19class MatrixContent;
20
21class Matrix
22{
23 friend Vector operator*(const Matrix&,const Vector&);
24public:
25 Matrix();
26
27 /**
28 * construct a matrix from a 3x3 double array that contains all Elements.
29 *
30 * The elements are laid out in the following way:
31 * array -> matrix
32 * 0 -> (0,0)
33 * 1 -> (1,0)
34 * 2 -> (2,0)
35 * 3 -> (0,1)
36 * 4 -> (1,1)
37 * 5 -> (2,1)
38 * 6 -> (0,2)
39 * 7 -> (1,2)
40 * 8 -> (2,2)
41 *
42 */
43 Matrix(const double*);
44 Matrix(const Matrix&);
45 virtual ~Matrix();
46
47 /**
48 * Set the matrix to a unit matrix.
49 */
50 void one();
51
52 /**
53 * Set all matrix entries to zero.
54 */
55 void zero();
56
57 /**
58 * Sets all matrix corresponding to a rotation matrix,
59 * first around the x-, then the y-, finally the z-axis
60 * with given angles.
61 */
62 void rotation(const double x, const double y, const double z);
63
64 /**
65 * Access the matrix at index (i,j)
66 */
67 double &at(size_t i, size_t j);
68 /**
69 * Access the matrix at index (i,j)
70 */
71 const double at(size_t i, size_t j) const;
72
73 /**
74 * Set the matrix at index (i,j).
75 *
76 * Slightly faster than at(i,j)=x
77 */
78 void set(size_t i, size_t j, const double value);
79
80 /**
81 * get the ith row of the matrix as a vector
82 */
83 Vector &row(size_t);
84 const Vector &row(size_t) const;
85
86 /**
87 * get the ith column of the matrix as a vector
88 */
89 Vector &column(size_t);
90 const Vector &column(size_t) const;
91
92 /**
93 * get the diagonal of the matrix as a vector
94 */
95 Vector &diagonal();
96 const Vector &diagonal() const;
97
98 /**
99 * Calculate the determinant of the matrix
100 */
101 double determinant() const;
102
103 /**
104 * Calculate the inverse of the matrix.
105 *
106 * Rather costly, so use precomputation as often as possible.
107 */
108 Matrix invert() const;
109
110 /**
111 * Diagonalizes a matrix and sets its rows to the resulting eigenvalues.
112 * The eigenvalues are returned as a vector.
113 *
114 * Rather costly, so use precomputation as often as possible.
115 */
116 Vector transformToEigenbasis();
117
118 /**
119 * Calculate the transpose of the matrix.
120 */
121 Matrix transpose() const;
122 Matrix &transpose();
123
124 // operators
125 Matrix &operator=(const Matrix&);
126
127 const Matrix &operator+=(const Matrix&);
128 const Matrix &operator-=(const Matrix&);
129 const Matrix &operator*=(const Matrix&);
130
131 const Matrix &operator*=(const double);
132
133 const Matrix operator+(const Matrix&) const;
134 const Matrix operator-(const Matrix&) const;
135 const Matrix operator*(const Matrix&) const;
136
137 bool operator==(const Matrix&) const;
138
139private:
140 Matrix(MatrixContent*);
141 void createViews();
142 MatrixContent *content;
143 // we keep around some Vector views of the matrix, to return references
144 Vector* rows_ptr[NDIM];
145 Vector* columns_ptr[NDIM];
146 Vector* diagonal_ptr;
147};
148
149const Matrix operator*(const double,const Matrix&);
150const Matrix operator*(const Matrix&,const double);
151
152/**
153 * Takes a symmetric matrix that stores the lower diagonal and produces a
154 * full matrix.
155 *
156 * The array is laid out as follows:
157 *
158 * array -> matrix
159 * 0 -> (0,0)
160 * 1 -> (1,0);(0,1)
161 * 2 -> (1,1)
162 * 3 -> (2,0);(0,2)
163 * 4 -> (2,1);(1,2)
164 * 5 -> (2,2)
165 */
166Matrix ReturnFullMatrixforSymmetric(const double * const cell_size);
167
168std::ostream &operator<<(std::ostream&,const Matrix&);
169Vector operator*(const Matrix&,const Vector&);
170Vector& operator*=(Vector&,const Matrix&);
171
172#endif /* MATRIX_HPP_ */
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