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Comparing:
trunk/src/math/SquareMatrix.hpp (file contents), Revision 74 by tim, Wed Oct 13 23:53:40 2004 UTC vs.
branches/development/src/math/SquareMatrix.hpp (file contents), Revision 1753 by gezelter, Tue Jun 12 13:20:28 2012 UTC

#	Line 1 | Line 1
1		/*
2	<	* Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
3	<	*
4	<	* Contact: oopse@oopse.org
5	<	*
6	<	* This program is free software; you can redistribute it and/or
7	<	* modify it under the terms of the GNU Lesser General Public License
8	<	* as published by the Free Software Foundation; either version 2.1
9	<	* of the License, or (at your option) any later version.
10	<	* All we ask is that proper credit is given for our work, which includes
11	<	* - but is not limited to - adding the above copyright notice to the beginning
12	<	* of your source code files, and to any copyright notice that you may distribute
13	<	* with programs based on this work.
14	<	*
15	<	* This program is distributed in the hope that it will be useful,
16	<	* but WITHOUT ANY WARRANTY; without even the implied warranty of
17	<	* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
18	<	* GNU Lesser General Public License for more details.
19	<	*
20	<	* You should have received a copy of the GNU Lesser General Public License
21	<	* along with this program; if not, write to the Free Software
22	<	* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
2	>	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3		*
4	+	* The University of Notre Dame grants you ("Licensee") a
5	+	* non-exclusive, royalty free, license to use, modify and
6	+	* redistribute this software in source and binary code form, provided
7	+	* that the following conditions are met:
8	+	*
9	+	* 1. Redistributions of source code must retain the above copyright
10	+	*    notice, this list of conditions and the following disclaimer.
11	+	*
12	+	* 2. Redistributions in binary form must reproduce the above copyright
13	+	*    notice, this list of conditions and the following disclaimer in the
14	+	*    documentation and/or other materials provided with the
15	+	*    distribution.
16	+	*
17	+	* This software is provided "AS IS," without a warranty of any
18	+	* kind. All express or implied conditions, representations and
19	+	* warranties, including any implied warranty of merchantability,
20	+	* fitness for a particular purpose or non-infringement, are hereby
21	+	* excluded.  The University of Notre Dame and its licensors shall not
22	+	* be liable for any damages suffered by licensee as a result of
23	+	* using, modifying or distributing the software or its
24	+	* derivatives. In no event will the University of Notre Dame or its
25	+	* licensors be liable for any lost revenue, profit or data, or for
26	+	* direct, indirect, special, consequential, incidental or punitive
27	+	* damages, however caused and regardless of the theory of liability,
28	+	* arising out of the use of or inability to use software, even if the
29	+	* University of Notre Dame has been advised of the possibility of
30	+	* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42	<
42	>
43		/**
44		* @file SquareMatrix.hpp
45		* @author Teng Lin
#	Line 33 | Line 50
50		#define MATH_SQUAREMATRIX_HPP
51
52		#include "math/RectMatrix.hpp"
53	+	#include "utils/NumericConstant.hpp"
54
55	<	namespace oopse {
55	>	namespace OpenMD {
56
57	<	/**
58	<	* @class SquareMatrix SquareMatrix.hpp "math/SquareMatrix.hpp"
59	<	* @brief A square matrix class
60	<	* @template Real the element type
61	<	* @template Dim the dimension of the square matrix
62	<	*/
63	<	template<typename Real, int Dim>
64	<	class SquareMatrix : public RectMatrix<Real, Dim, Dim> {
65	<	public:
57	>	/**
58	>	* @class SquareMatrix SquareMatrix.hpp "math/SquareMatrix.hpp"
59	>	* @brief A square matrix class
60	>	* @template Real the element type
61	>	* @template Dim the dimension of the square matrix
62	>	*/
63	>	template<typename Real, int Dim>
64	>	class SquareMatrix : public RectMatrix<Real, Dim, Dim> {
65	>	public:
66	>	typedef Real ElemType;
67	>	typedef Real* ElemPoinerType;
68
69	<	/** default constructor */
70	<	SquareMatrix() {
71	<	for (unsigned int i = 0; i < Dim; i++)
72	<	for (unsigned int j = 0; j < Dim; j++)
73	<	data_[i][j] = 0.0;
74	<	}
69	>	/** default constructor */
70	>	SquareMatrix() {
71	>	for (unsigned int i = 0; i < Dim; i++)
72	>	for (unsigned int j = 0; j < Dim; j++)
73	>	this->data_[i][j] = 0.0;
74	>	}
75
76	<	/** copy constructor */
77	<	SquareMatrix(const RectMatrix<Real, Dim, Dim>& m)  : RectMatrix<Real, Dim, Dim>(m) {
78	<	}
59	<
60	<	/** copy assignment operator */
61	<	SquareMatrix<Real, Dim>& operator =(const RectMatrix<Real, Dim, Dim>& m) {
62	<	RectMatrix<Real, Dim, Dim>::operator=(m);
63	<	return *this;
64	<	}
65	<
66	<	/** Retunrs  an identity matrix*/
76	>	/** Constructs and initializes every element of this matrix to a scalar */
77	>	SquareMatrix(Real s) : RectMatrix<Real, Dim, Dim>(s){
78	>	}
79
80	<	static SquareMatrix<Real, Dim> identity() {
81	<	SquareMatrix<Real, Dim> m;
82	<
71	<	for (unsigned int i = 0; i < Dim; i++)
72	<	for (unsigned int j = 0; j < Dim; j++)
73	<	if (i == j)
74	<	m(i, j) = 1.0;
75	<	else
76	<	m(i, j) = 0.0;
80	>	/** Constructs and initializes from an array */
81	>	SquareMatrix(Real* array) : RectMatrix<Real, Dim, Dim>(array){
82	>	}
83
78	–	return m;
79	–	}
84
85	<	/** Retunrs  the inversion of this matrix. */
86	<	SquareMatrix<Real, Dim>  inverse() {
87	<	SquareMatrix<Real, Dim> result;
85	>	/** copy constructor */
86	>	SquareMatrix(const RectMatrix<Real, Dim, Dim>& m) : RectMatrix<Real, Dim, Dim>(m) {
87	>	}
88	>
89	>	/** copy assignment operator */
90	>	SquareMatrix<Real, Dim>& operator =(const RectMatrix<Real, Dim, Dim>& m) {
91	>	RectMatrix<Real, Dim, Dim>::operator=(m);
92	>	return *this;
93	>	}
94	>
95	>	/** Retunrs  an identity matrix*/
96
97	<	return result;
98	<	}
97	>	static SquareMatrix<Real, Dim> identity() {
98	>	SquareMatrix<Real, Dim> m;
99	>
100	>	for (unsigned int i = 0; i < Dim; i++)
101	>	for (unsigned int j = 0; j < Dim; j++)
102	>	if (i == j)
103	>	m(i, j) = 1.0;
104	>	else
105	>	m(i, j) = 0.0;
106
107	<
107	>	return m;
108	>	}
109
110	<	/** Returns the determinant of this matrix. */
111	<	double determinant() const {
112	<	double det;
113	<	return det;
114	<	}
110	>	/**
111	>	* Retunrs  the inversion of this matrix.
112	>	* @todo need implementation
113	>	*/
114	>	SquareMatrix<Real, Dim>  inverse() {
115	>	SquareMatrix<Real, Dim> result;
116
117	<	/** Returns the trace of this matrix. */
118	<	double trace() const {
98	<	double tmp = 0;
99	<
100	<	for (unsigned int i = 0; i < Dim ; i++)
101	<	tmp += data_[i][i];
117	>	return result;
118	>	}
119
120	<	return tmp;
121	<	}
120	>	/**
121	>	* Returns the determinant of this matrix.
122	>	* @todo need implementation
123	>	*/
124	>	Real determinant() const {
125	>	Real det;
126	>	return det;
127	>	}
128
129	<	/** Tests if this matrix is symmetrix. */
130	<	bool isSymmetric() const {
131	<	for (unsigned int i = 0; i < Dim - 1; i++)
132	<	for (unsigned int j = i; j < Dim; j++)
133	<	if (fabs(data_[i][j] - data_[j][i]) > oopse::epsilon)
134	<	return false;
112	<
113	<	return true;
114	<	}
129	>	/** Returns the trace of this matrix. */
130	>	Real trace() const {
131	>	Real tmp = 0;
132	>
133	>	for (unsigned int i = 0; i < Dim ; i++)
134	>	tmp += this->data_[i][i];
135
136	<	/** Tests if this matrix is orthogona. */
137	<	bool isOrthogonal() {
138	<	SquareMatrix<Real, Dim> tmp;
136	>	return tmp;
137	>	}
138	>
139	>	/**
140	>	* Returns the tensor contraction (double dot product) of two rank 2
141	>	* tensors (or Matrices)
142	>	* @param t1 first tensor
143	>	* @param t2 second tensor
144	>	* @return the tensor contraction (double dot product) of t1 and t2
145	>	*/
146	>	Real doubleDot( const SquareMatrix<Real, Dim>& t1, const SquareMatrix<Real, Dim>& t2 ) {
147	>	Real tmp;
148	>	tmp = 0;
149	>
150	>	for (unsigned int i = 0; i < Dim; i++)
151	>	for (unsigned int j =0; j < Dim; j++)
152	>	tmp += t1[i][j] * t2[i][j];
153	>
154	>	return tmp;
155	>	}
156
120	–	tmp = *this * transpose();
157
158	<	return tmp.isUnitMatrix();
159	<	}
158	>	/** Tests if this matrix is symmetrix. */
159	>	bool isSymmetric() const {
160	>	for (unsigned int i = 0; i < Dim - 1; i++)
161	>	for (unsigned int j = i; j < Dim; j++)
162	>	if (fabs(this->data_[i][j] - this->data_[j][i]) > epsilon)
163	>	return false;
164	>
165	>	return true;
166	>	}
167
168	<	/** Tests if this matrix is diagonal. */
169	<	bool isDiagonal() const {
170	<	for (unsigned int i = 0; i < Dim ; i++)
128	<	for (unsigned int j = 0; j < Dim; j++)
129	<	if (i !=j && fabs(data_[i][j]) > oopse::epsilon)
130	<	return false;
131	<
132	<	return true;
133	<	}
168	>	/** Tests if this matrix is orthogonal. */
169	>	bool isOrthogonal() {
170	>	SquareMatrix<Real, Dim> tmp;
171
172	<	/** Tests if this matrix is the unit matrix. */
173	<	bool isUnitMatrix() const {
174	<	if (!isDiagonal())
175	<	return false;
176	<
177	<	for (unsigned int i = 0; i < Dim ; i++)
178	<	if (fabs(data_[i][i] - 1) > oopse::epsilon)
179	<	return false;
172	>	tmp = *this * transpose();
173	>
174	>	return tmp.isDiagonal();
175	>	}
176	>
177	>	/** Tests if this matrix is diagonal. */
178	>	bool isDiagonal() const {
179	>	for (unsigned int i = 0; i < Dim ; i++)
180	>	for (unsigned int j = 0; j < Dim; j++)
181	>	if (i !=j && fabs(this->data_[i][j]) > epsilon)
182	>	return false;
183	>
184	>	return true;
185	>	}
186	>
187	>	/** Tests if this matrix is the unit matrix. */
188	>	bool isUnitMatrix() const {
189	>	if (!isDiagonal())
190	>	return false;
191
192	<	return true;
193	<	}
192	>	for (unsigned int i = 0; i < Dim ; i++)
193	>	if (fabs(this->data_[i][i] - 1) > epsilon)
194	>	return false;
195	>
196	>	return true;
197	>	}
198
199	<	};//end SquareMatrix
199	>	/** Return the transpose of this matrix */
200	>	SquareMatrix<Real,  Dim> transpose() const{
201	>	SquareMatrix<Real,  Dim> result;
202	>
203	>	for (unsigned int i = 0; i < Dim; i++)
204	>	for (unsigned int j = 0; j < Dim; j++)
205	>	result(j, i) = this->data_[i][j];
206
207	+	return result;
208	+	}
209	+
210	+	/** @todo need implementation */
211	+	void diagonalize() {
212	+	//jacobi(m, eigenValues, ortMat);
213	+	}
214	+
215	+	/**
216	+	* Jacobi iteration routines for computing eigenvalues/eigenvectors of
217	+	* real symmetric matrix
218	+	*
219	+	* @return true if success, otherwise return false
220	+	* @param a symmetric matrix whose eigenvectors are to be computed. On return, the matrix is
221	+	*     overwritten
222	+	* @param w will contain the eigenvalues of the matrix On return of this function
223	+	* @param v the columns of this matrix will contain the eigenvectors. The eigenvectors are
224	+	*    normalized and mutually orthogonal.
225	+	*/
226	+
227	+	static int jacobi(SquareMatrix<Real, Dim>& a, Vector<Real, Dim>& d,
228	+	SquareMatrix<Real, Dim>& v);
229	+	};//end SquareMatrix
230	+
231	+
232	+	/*=========================================================================
233	+
234	+	Program:   Visualization Toolkit
235	+	Module:    $RCSfile: SquareMatrix.hpp,v $
236	+
237	+	Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
238	+	All rights reserved.
239	+	See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
240	+
241	+	This software is distributed WITHOUT ANY WARRANTY; without even
242	+	the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
243	+	PURPOSE.  See the above copyright notice for more information.
244	+
245	+	=========================================================================*/
246	+
247	+	#define VTK_ROTATE(a,i,j,k,l) g=a(i, j);h=a(k, l);a(i, j)=g-s*(h+g*tau); \
248	+	a(k, l)=h+s*(g-h*tau)
249	+
250	+	#define VTK_MAX_ROTATIONS 20
251	+
252	+	// Jacobi iteration for the solution of eigenvectors/eigenvalues of a nxn
253	+	// real symmetric matrix. Square nxn matrix a; size of matrix in n;
254	+	// output eigenvalues in w; and output eigenvectors in v. Resulting
255	+	// eigenvalues/vectors are sorted in decreasing order; eigenvectors are
256	+	// normalized.
257	+	template<typename Real, int Dim>
258	+	int SquareMatrix<Real, Dim>::jacobi(SquareMatrix<Real, Dim>& a, Vector<Real, Dim>& w,
259	+	SquareMatrix<Real, Dim>& v) {
260	+	const int n = Dim;
261	+	int i, j, k, iq, ip, numPos;
262	+	Real tresh, theta, tau, t, sm, s, h, g, c, tmp;
263	+	Real bspace[4], zspace[4];
264	+	Real *b = bspace;
265	+	Real *z = zspace;
266	+
267	+	// only allocate memory if the matrix is large
268	+	if (n > 4) {
269	+	b = new Real[n];
270	+	z = new Real[n];
271	+	}
272	+
273	+	// initialize
274	+	for (ip=0; ip<n; ip++) {
275	+	for (iq=0; iq<n; iq++) {
276	+	v(ip, iq) = 0.0;
277	+	}
278	+	v(ip, ip) = 1.0;
279	+	}
280	+	for (ip=0; ip<n; ip++) {
281	+	b[ip] = w[ip] = a(ip, ip);
282	+	z[ip] = 0.0;
283	+	}
284	+
285	+	// begin rotation sequence
286	+	for (i=0; i<VTK_MAX_ROTATIONS; i++) {
287	+	sm = 0.0;
288	+	for (ip=0; ip<n-1; ip++) {
289	+	for (iq=ip+1; iq<n; iq++) {
290	+	sm += fabs(a(ip, iq));
291	+	}
292	+	}
293	+	if (sm == 0.0) {
294	+	break;
295	+	}
296	+
297	+	if (i < 3) {                                // first 3 sweeps
298	+	tresh = 0.2*sm/(n*n);
299	+	} else {
300	+	tresh = 0.0;
301	+	}
302	+
303	+	for (ip=0; ip<n-1; ip++) {
304	+	for (iq=ip+1; iq<n; iq++) {
305	+	g = 100.0*fabs(a(ip, iq));
306	+
307	+	// after 4 sweeps
308	+	if (i > 3 && (fabs(w[ip])+g) == fabs(w[ip])
309	+	&& (fabs(w[iq])+g) == fabs(w[iq])) {
310	+	a(ip, iq) = 0.0;
311	+	} else if (fabs(a(ip, iq)) > tresh) {
312	+	h = w[iq] - w[ip];
313	+	if ( (fabs(h)+g) == fabs(h)) {
314	+	t = (a(ip, iq)) / h;
315	+	} else {
316	+	theta = 0.5*h / (a(ip, iq));
317	+	t = 1.0 / (fabs(theta)+sqrt(1.0+theta*theta));
318	+	if (theta < 0.0) {
319	+	t = -t;
320	+	}
321	+	}
322	+	c = 1.0 / sqrt(1+t*t);
323	+	s = t*c;
324	+	tau = s/(1.0+c);
325	+	h = t*a(ip, iq);
326	+	z[ip] -= h;
327	+	z[iq] += h;
328	+	w[ip] -= h;
329	+	w[iq] += h;
330	+	a(ip, iq)=0.0;
331	+
332	+	// ip already shifted left by 1 unit
333	+	for (j = 0;j <= ip-1;j++) {
334	+	VTK_ROTATE(a,j,ip,j,iq);
335	+	}
336	+	// ip and iq already shifted left by 1 unit
337	+	for (j = ip+1;j <= iq-1;j++) {
338	+	VTK_ROTATE(a,ip,j,j,iq);
339	+	}
340	+	// iq already shifted left by 1 unit
341	+	for (j=iq+1; j<n; j++) {
342	+	VTK_ROTATE(a,ip,j,iq,j);
343	+	}
344	+	for (j=0; j<n; j++) {
345	+	VTK_ROTATE(v,j,ip,j,iq);
346	+	}
347	+	}
348	+	}
349	+	}
350	+
351	+	for (ip=0; ip<n; ip++) {
352	+	b[ip] += z[ip];
353	+	w[ip] = b[ip];
354	+	z[ip] = 0.0;
355	+	}
356	+	}
357	+
358	+	//// this is NEVER called
359	+	if ( i >= VTK_MAX_ROTATIONS ) {
360	+	std::cout << "vtkMath::Jacobi: Error extracting eigenfunctions" << std::endl;
361	+	return 0;
362	+	}
363	+
364	+	// sort eigenfunctions                 these changes do not affect accuracy
365	+	for (j=0; j<n-1; j++) {                  // boundary incorrect
366	+	k = j;
367	+	tmp = w[k];
368	+	for (i=j+1; i<n; i++) {                // boundary incorrect, shifted already
369	+	if (w[i] >= tmp) {                   // why exchage if same?
370	+	k = i;
371	+	tmp = w[k];
372	+	}
373	+	}
374	+	if (k != j) {
375	+	w[k] = w[j];
376	+	w[j] = tmp;
377	+	for (i=0; i<n; i++) {
378	+	tmp = v(i, j);
379	+	v(i, j) = v(i, k);
380	+	v(i, k) = tmp;
381	+	}
382	+	}
383	+	}
384	+	// insure eigenvector consistency (i.e., Jacobi can compute vectors that
385	+	// are negative of one another (.707,.707,0) and (-.707,-.707,0). This can
386	+	// reek havoc in hyperstreamline/other stuff. We will select the most
387	+	// positive eigenvector.
388	+	int ceil_half_n = (n >> 1) + (n & 1);
389	+	for (j=0; j<n; j++) {
390	+	for (numPos=0, i=0; i<n; i++) {
391	+	if ( v(i, j) >= 0.0 ) {
392	+	numPos++;
393	+	}
394	+	}
395	+	//    if ( numPos < ceil(RealType(n)/RealType(2.0)) )
396	+	if ( numPos < ceil_half_n) {
397	+	for (i=0; i<n; i++) {
398	+	v(i, j) *= -1.0;
399	+	}
400	+	}
401	+	}
402	+
403	+	if (n > 4) {
404	+	delete [] b;
405	+	delete [] z;
406	+	}
407	+	return 1;
408	+	}
409	+
410	+
411	+	typedef SquareMatrix<RealType, 6> Mat6x6d;
412		}
413		#endif //MATH_SQUAREMATRIX_HPP
414	+

Comparing:
trunk/src/math/SquareMatrix.hpp (property svn:keywords), Revision 74 by tim, Wed Oct 13 23:53:40 2004 UTC vs.
branches/development/src/math/SquareMatrix.hpp (property svn:keywords), Revision 1753 by gezelter, Tue Jun 12 13:20:28 2012 UTC

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