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Revision 76 by tim, Thu Oct 14 23:28:09 2004 UTC vs.
Revision 1615 by gezelter, Fri Aug 26 17:55:44 2011 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]  Vardeman & Gezelter, in progress (2009).
40		*/
41	<
41	>
42		/**
43		* @file Vector.hpp
44		* @author Teng Lin
#	Line 36 | Line 52
52		#include <cassert>
53		#include <cmath>
54		#include <iostream>
55	+	#include <math.h>
56	+	#include "config.h"
57	+	namespace OpenMD {
58
59	<	namespace oopse {
59	>	static const RealType epsilon = 0.000001;
60
61	<	const double epsilon = 0.000001;
61	>	template<typename T>
62	>	inline bool equal(T e1, T e2) {
63	>	return e1 == e2;
64	>	}
65
66	<	template<typename T>
67	<	inline bool equal(T e1, T e2) {
68	<	return e1 == e2;
69	<	}
66	>	//template<>
67	>	//inline bool equal(float e1, float e2) {
68	>	//  return fabs(e1 - e2) < epsilon;
69	>	//}
70
71	<	template<>
72	<	inline bool equal(float e1, float e2) {
73	<	return fabs(e1 - e2) < epsilon;
74	<	}
71	>	template<>
72	>	inline bool equal(RealType e1, RealType e2) {
73	>	return fabs(e1 - e2) < epsilon;
74	>	}
75
54	–	template<>
55	–	inline bool equal(double e1, double e2) {
56	–	return fabs(e1 - e2) < epsilon;
57	–	}
76
77	<	/**
78	<	* @class Vector Vector.hpp "math/Vector.hpp"
79	<	* @brief Fix length vector class
80	<	*/
81	<	template<typename Real, unsigned int Dim>
82	<	class Vector{
83	<	public:
77	>	/**
78	>	* @class Vector Vector.hpp "math/Vector.hpp"
79	>	* @brief Fix length vector class
80	>	*/
81	>	template<typename Real, unsigned int Dim>
82	>	class Vector{
83	>	public:
84
85	<	/** default constructor */
86	<	inline Vector(){
69	<	for (unsigned int i = 0; i < Dim; i++)
70	<	data_[i] = 0.0;
71	<	}
85	>	typedef Real ElemType;
86	>	typedef Real* ElemPoinerType;
87
88	<	/** Constructs and initializes a Vector from a vector */
89	<	inline Vector(const Vector<Real, Dim>& v) {
90	<	*this  = v;
91	<	}
88	>	/** default constructor */
89	>	inline Vector(){
90	>	for (unsigned int i = 0; i < Dim; i++)
91	>	this->data_[i] = 0;
92	>	}
93
94	<	/** copy assignment operator */
95	<	inline Vector<Real, Dim>& operator=(const Vector<Real, Dim>& v) {
96	<	if (this == &v)
97	<	return *this;
94	>	/** Constructs and initializes a Vector from a vector */
95	>	inline Vector(const Vector<Real, Dim>& v) {
96	>	*this  = v;
97	>	}
98	>
99	>	/** copy assignment operator */
100	>	inline Vector<Real, Dim>& operator=(const Vector<Real, Dim>& v) {
101	>	if (this == &v)
102	>	return *this;
103
104	<	for (unsigned int i = 0; i < Dim; i++)
105	<	data_[i] = v[i];
104	>	for (unsigned int i = 0; i < Dim; i++)
105	>	this->data_[i] = v[i];
106
107	<	return *this;
108	<	}
107	>	return *this;
108	>	}
109	>
110	>	template<typename T>
111	>	inline Vector(const T& s){
112	>	for (unsigned int i = 0; i < Dim; i++)
113	>	this->data_[i] = s;
114	>	}
115
116	<	/** Constructs and initializes a Vector from an array */
117	<	inline Vector( double* v) {
118	<	for (unsigned int i = 0; i < Dim; i++)
119	<	data_[i] = v[i];
120	<	}
116	>	/** Constructs and initializes a Vector from an array */
117	>	inline Vector( Real* v) {
118	>	for (unsigned int i = 0; i < Dim; i++)
119	>	this->data_[i] = v[i];
120	>	}
121
122	<	/**
123	<	* Returns reference of ith element.
124	<	* @return reference of ith element
125	<	* @param i index
126	<	*/
127	<	inline double& operator[](unsigned int  i) {
128	<	assert( i < Dim);
129	<	return data_[i];
130	<	}
122	>	/**
123	>	* Returns reference of ith element.
124	>	* @return reference of ith element
125	>	* @param i index
126	>	*/
127	>	inline Real& operator[](unsigned int  i) {
128	>	assert( i < Dim);
129	>	return this->data_[i];
130	>	}
131
132	<	/**
133	<	* Returns reference of ith element.
134	<	* @return reference of ith element
135	<	* @param i index
136	<	*/
137	<	inline double& operator()(unsigned int  i) {
138	<	assert( i < Dim);
139	<	return data_[i];
140	<	}
132	>	/**
133	>	* Returns reference of ith element.
134	>	* @return reference of ith element
135	>	* @param i index
136	>	*/
137	>	inline Real& operator()(unsigned int  i) {
138	>	assert( i < Dim);
139	>	return this->data_[i];
140	>	}
141
142	<	/**
143	<	* Returns constant reference of ith element.
144	<	* @return reference of ith element
145	<	* @param i index
146	<	*/
147	<	inline  const double& operator[](unsigned int i) const {
148	<	assert( i < Dim);
149	<	return data_[i];
150	<	}
142	>	/**
143	>	* Returns constant reference of ith element.
144	>	* @return reference of ith element
145	>	* @param i index
146	>	*/
147	>	inline  const Real& operator[](unsigned int i) const {
148	>	assert( i < Dim);
149	>	return this->data_[i];
150	>	}
151
152	<	/**
153	<	* Returns constant reference of ith element.
154	<	* @return reference of ith element
155	<	* @param i index
156	<	*/
157	<	inline  const double& operator()(unsigned int i) const {
158	<	assert( i < Dim);
159	<	return data_[i];
160	<	}
152	>	/**
153	>	* Returns constant reference of ith element.
154	>	* @return reference of ith element
155	>	* @param i index
156	>	*/
157	>	inline  const Real& operator()(unsigned int i) const {
158	>	assert( i < Dim);
159	>	return this->data_[i];
160	>	}
161
162	<	/**
163	<	* Tests if this vetor is equal to other vector
164	<	* @return true if equal, otherwise return false
165	<	* @param v vector to be compared
166	<	*/
167	<	inline bool operator ==(const Vector<Real, Dim>& v) {
162	>	/** Copy the internal data to an array*/
163	>	void getArray(Real* array) {
164	>	for (unsigned int i = 0; i < Dim; i ++) {
165	>	array[i] = this->data_[i];
166	>	}
167	>	}
168
169	<	for (unsigned int i = 0; i < Dim; i ++) {
170	<	if (!equal(data_[i], v[i])) {
171	<	return false;
172	<	}
173	<	}
169	>	/** Returns the pointer of internal array */
170	>	Real* getArrayPointer() {
171	>	return this->data_;
172	>	}
173	>
174	>	/**
175	>	* Tests if this vetor is equal to other vector
176	>	* @return true if equal, otherwise return false
177	>	* @param v vector to be compared
178	>	*/
179	>	inline bool operator ==(const Vector<Real, Dim>& v) {
180	>
181	>	for (unsigned int i = 0; i < Dim; i ++) {
182	>	if (!equal(this->data_[i], v[i])) {
183	>	return false;
184	>	}
185	>	}
186
187	<	return true;
188	<	}
187	>	return true;
188	>	}
189
190	<	/**
191	<	* Tests if this vetor is not equal to other vector
192	<	* @return true if equal, otherwise return false
193	<	* @param v vector to be compared
194	<	*/
195	<	inline bool operator !=(const Vector<Real, Dim>& v) {
196	<	return !(*this == v);
197	<	}
190	>	/**
191	>	* Tests if this vetor is not equal to other vector
192	>	* @return true if equal, otherwise return false
193	>	* @param v vector to be compared
194	>	*/
195	>	inline bool operator !=(const Vector<Real, Dim>& v) {
196	>	return !(*this == v);
197	>	}
198
199	<	/** Negates the value of this vector in place. */
200	<	inline void negate() {
201	<	data_[0] = -data_[0];
202	<	data_[1] = -data_[1];
203	<	data_[2] = -data_[2];
165	<	}
199	>	/** Negates the value of this vector in place. */
200	>	inline void negate() {
201	>	for (unsigned int i = 0; i < Dim; i++)
202	>	this->data_[i] = -this->data_[i];
203	>	}
204
205	<	/**
206	<	* Sets the value of this vector to the negation of vector v1.
207	<	* @param v1 the source vector
208	<	*/
209	<	inline void negate(const Vector<Real, Dim>& v1) {
210	<	for (unsigned int i = 0; i < Dim; i++)
211	<	data_[i] = -v1.data_[i];
205	>	/**
206	>	* Sets the value of this vector to the negation of vector v1.
207	>	* @param v1 the source vector
208	>	*/
209	>	inline void negate(const Vector<Real, Dim>& v1) {
210	>	for (unsigned int i = 0; i < Dim; i++)
211	>	this->data_[i] = -v1.data_[i];
212
213	<	}
213	>	}
214
215	<	/**
216	<	* Sets the value of this vector to the sum of itself and v1 (*this += v1).
217	<	* @param v1 the other vector
218	<	*/
219	<	inline void add( const Vector<Real, Dim>& v1 ) {
220	<	for (unsigned int i = 0; i < Dim; i++)
221	<	data_[i] += v1.data_[i];
222	<	}
215	>	/**
216	>	* Sets the value of this vector to the sum of itself and v1 (*this += v1).
217	>	* @param v1 the other vector
218	>	*/
219	>	inline void add( const Vector<Real, Dim>& v1 ) {
220	>	for (unsigned int i = 0; i < Dim; i++)
221	>	this->data_[i] += v1.data_[i];
222	>	}
223
224	<	/**
225	<	* Sets the value of this vector to the sum of v1 and v2 (*this = v1 + v2).
226	<	* @param v1 the first vector
227	<	* @param v2 the second vector
228	<	*/
229	<	inline void add( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
230	<	for (unsigned int i = 0; i < Dim; i++)
231	<	data_[i] = v1.data_[i] + v2.data_[i];
232	<	}
224	>	/**
225	>	* Sets the value of this vector to the sum of v1 and v2 (*this = v1 + v2).
226	>	* @param v1 the first vector
227	>	* @param v2 the second vector
228	>	*/
229	>	inline void add( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
230	>	for (unsigned int i = 0; i < Dim; i++)
231	>	this->data_[i] = v1.data_[i] + v2.data_[i];
232	>	}
233
234	<	/**
235	<	* Sets the value of this vector to the difference  of itself and v1 (*this -= v1).
236	<	* @param v1 the other vector
237	<	*/
238	<	inline void sub( const Vector<Real, Dim>& v1 ) {
239	<	for (unsigned int i = 0; i < Dim; i++)
240	<	data_[i] -= v1.data_[i];
241	<	}
234	>	/**
235	>	* Sets the value of this vector to the difference  of itself and v1 (*this -= v1).
236	>	* @param v1 the other vector
237	>	*/
238	>	inline void sub( const Vector<Real, Dim>& v1 ) {
239	>	for (unsigned int i = 0; i < Dim; i++)
240	>	this->data_[i] -= v1.data_[i];
241	>	}
242
243	<	/**
244	<	* Sets the value of this vector to the difference of vector v1 and v2 (*this = v1 - v2).
245	<	* @param v1 the first vector
246	<	* @param v2 the second vector
247	<	*/
248	<	inline void sub( const Vector<Real, Dim>& v1, const Vector  &v2 ){
249	<	for (unsigned int i = 0; i < Dim; i++)
250	<	data_[i] = v1.data_[i] - v2.data_[i];
251	<	}
243	>	/**
244	>	* Sets the value of this vector to the difference of vector v1 and v2 (*this = v1 - v2).
245	>	* @param v1 the first vector
246	>	* @param v2 the second vector
247	>	*/
248	>	inline void sub( const Vector<Real, Dim>& v1, const Vector  &v2 ){
249	>	for (unsigned int i = 0; i < Dim; i++)
250	>	this->data_[i] = v1.data_[i] - v2.data_[i];
251	>	}
252
253	<	/**
254	<	* Sets the value of this vector to the scalar multiplication of itself (*this *= s).
255	<	* @param s the scalar value
256	<	*/
257	<	inline void mul( double s ) {
258	<	for (unsigned int i = 0; i < Dim; i++)
259	<	data_[i] *= s;
260	<	}
253	>	/**
254	>	* Sets the value of this vector to the scalar multiplication of itself (*this *= s).
255	>	* @param s the scalar value
256	>	*/
257	>	inline void mul( Real s ) {
258	>	for (unsigned int i = 0; i < Dim; i++)
259	>	this->data_[i] *= s;
260	>	}
261
262	<	/**
263	<	* Sets the value of this vector to the scalar multiplication of vector v1
264	<	* (*this = s * v1).
265	<	* @param s the scalar value
266	<	* @param v1 the vector
267	<	*/
268	<	inline void mul( double s, const Vector<Real, Dim>& v1 ) {
269	<	for (unsigned int i = 0; i < Dim; i++)
270	<	data_[i] = s * v1.data_[i];
271	<	}
262	>	/**
263	>	* Sets the value of this vector to the scalar multiplication of vector v1
264	>	* (*this = s * v1).
265	>	* @param v1 the vector
266	>	* @param s the scalar value
267	>	*/
268	>	inline void mul( const Vector<Real, Dim>& v1, Real s) {
269	>	for (unsigned int i = 0; i < Dim; i++)
270	>	this->data_[i] = s * v1.data_[i];
271	>	}
272
273	<	/**
274	<	* Sets the value of this vector to the scalar division of itself  (*this /= s ).
275	<	* @param s the scalar value
276	<	*/
277	<	inline void div( double s) {
278	<	for (unsigned int i = 0; i < Dim; i++)
279	<	data_[i] /= s;
280	<	}
273	>	/**
274	>	* Sets the elements of this vector to the multiplication of
275	>	* elements of two other vectors.  Not to be confused with scalar
276	>	* multiplication (mul) or dot products.
277	>	*
278	>	* (*this.data_[i] =  v1.data_[i] * v2.data_[i]).
279	>	* @param v1 the first vector
280	>	* @param v2 the second vector
281	>	*/
282	>	inline void Vmul( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
283	>	for (unsigned int i = 0; i < Dim; i++)
284	>	this->data_[i] = v1.data_[i] * v2.data_[i];
285	>	}
286
287	<	/**
288	<	* Sets the value of this vector to the scalar division of vector v1  (*this = v1 / s ).
289	<	* @param v1 the source vector
290	<	* @param s the scalar value
291	<	*/
292	<	inline void div( const Vector<Real, Dim>& v1, double s ) {
293	<	for (unsigned int i = 0; i < Dim; i++)
294	<	data_[i] = v1.data_[i] / s;
252	<	}
287	>	/**
288	>	* Sets the value of this vector to the scalar division of itself  (*this /= s ).
289	>	* @param s the scalar value
290	>	*/
291	>	inline void div( Real s) {
292	>	for (unsigned int i = 0; i < Dim; i++)
293	>	this->data_[i] /= s;
294	>	}
295
296	<	/** @see #add */
297	<	inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
298	<	add(v1);
299	<	return *this;
300	<	}
296	>	/**
297	>	* Sets the value of this vector to the scalar division of vector v1  (*this = v1 / s ).
298	>	* @param v1 the source vector
299	>	* @param s the scalar value
300	>	*/
301	>	inline void div( const Vector<Real, Dim>& v1, Real s ) {
302	>	for (unsigned int i = 0; i < Dim; i++)
303	>	this->data_[i] = v1.data_[i] / s;
304	>	}
305
306	<	/** @see #sub */
307	<	inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
308	<	sub(v1);
309	<	return *this;
310	<	}
306	>	/**
307	>	* Sets the elements of this vector to the division of
308	>	* elements of two other vectors.  Not to be confused with scalar
309	>	* division (div)
310	>	*
311	>	* (*this.data_[i] =  v1.data_[i] / v2.data_[i]).
312	>	* @param v1 the first vector
313	>	* @param v2 the second vector
314	>	*/
315	>	inline void Vdiv( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
316	>	for (unsigned int i = 0; i < Dim; i++)
317	>	this->data_[i] = v1.data_[i] / v2.data_[i];
318	>	}
319
266	–	/** @see #mul */
267	–	inline Vector<Real, Dim>& operator *=( double s) {
268	–	mul(s);
269	–	return *this;
270	–	}
320
321	<	/** @see #div */
322	<	inline Vector<Real, Dim>& operator /=( double s ) {
323	<	div(s);
324	<	return *this;
325	<	}
321	>	/** @see #add */
322	>	inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
323	>	add(v1);
324	>	return *this;
325	>	}
326
327	<	/**
328	<	* Returns the length of this vector.
329	<	* @return the length of this vector
330	<	*/
331	<	inline double length() {
283	<	return sqrt(lengthSquared());
284	<	}
285	<
286	<	/**
287	<	* Returns the squared length of this vector.
288	<	* @return the squared length of this vector
289	<	*/
290	<	inline double lengthSquared() {
291	<	return dot(*this, *this);
292	<	}
293	<
294	<	/** Normalizes this vector in place */
295	<	inline void normalize() {
296	<	double len;
327	>	/** @see #sub */
328	>	inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
329	>	sub(v1);
330	>	return *this;
331	>	}
332
333	<	len = length();
334	<	*this /= len;
335	<	}
336	<
337	<	protected:
303	<	double data_[3];
304	<
305	<	};
333	>	/** @see #mul */
334	>	inline Vector<Real, Dim>& operator *=( Real s) {
335	>	mul(s);
336	>	return *this;
337	>	}
338
339	<	/** unary minus*/
340	<	template<typename Real, unsigned int Dim>
341	<	inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
342	<	Vector tmp(v1);
311	<	return tmp.negate();
339	>	/** @see #div */
340	>	inline Vector<Real, Dim>& operator /=( Real s ) {
341	>	div(s);
342	>	return *this;
343		}
344
345		/**
346	<	* Return the sum of two vectors  (v1 - v2).
347	<	* @return the sum of two vectors
348	<	* @param v1 the first vector
349	<	* @param v2 the second vector
350	<	*/
351	<	template<typename Real, unsigned int Dim>
352	<	inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
353	<	Vector<Real, Dim> result;
354	<
324	<	result.add(v1, v2);
325	<	return result;
346	>	* Returns the sum of all elements of this vector.
347	>	* @return the sum of all elements of this vector
348	>	*/
349	>	inline Real sum() {
350	>	Real tmp;
351	>	tmp = 0;
352	>	for (unsigned int i = 0; i < Dim; i++)
353	>	tmp += this->data_[i];
354	>	return tmp;
355		}
356
357		/**
358	<	* Return the difference of two vectors  (v1 - v2).
359	<	* @return the difference of two vectors
360	<	* @param v1 the first vector
361	<	* @param v2 the second vector
362	<	*/
363	<	template<typename Real, unsigned int Dim>
364	<	Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
365	<	Vector<Real, Dim> result;
366	<	result.sub(v1, v2);
338	<	return result;
358	>	* Returns the product of all elements of this vector.
359	>	* @return the product of all elements of this vector
360	>	*/
361	>	inline Real componentProduct() {
362	>	Real tmp;
363	>	tmp = 1;
364	>	for (unsigned int i = 0; i < Dim; i++)
365	>	tmp *= this->data_[i];
366	>	return tmp;
367		}
368	<
368	>
369		/**
370	<	* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
371	<	* @return  the vaule of scalar multiplication of this vector
372	<	* @param v1 the source vector
373	<	* @param s the scalar value
374	<	*/
347	<	template<typename Real, unsigned int Dim>
348	<	Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, double s) {
349	<	Vector<Real, Dim> result;
350	<	result.mul(s, v1);
351	<	return result;
370	>	* Returns the length of this vector.
371	>	* @return the length of this vector
372	>	*/
373	>	inline Real length() {
374	>	return sqrt(lengthSquare());
375		}
376	<
376	>
377		/**
378	<	* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
379	<	* @return  the vaule of scalar multiplication of this vector
380	<	* @param s the scalar value
381	<	* @param v1 the source vector
382	<	*/
360	<	template<typename Real, unsigned int Dim>
361	<	Vector<Real, Dim> operator * ( double s, const Vector<Real, Dim>& v1 ) {
362	<	Vector<Real, Dim> result;
363	<	result.mul(s, v1);
364	<	return result;
378	>	* Returns the squared length of this vector.
379	>	* @return the squared length of this vector
380	>	*/
381	>	inline Real lengthSquare() {
382	>	return dot(*this, *this);
383		}
384	+
385	+	/** Normalizes this vector in place */
386	+	inline void normalize() {
387	+	Real len;
388
389	<	/**
390	<	* Returns the  value of division of a vector by a scalar.
391	<	* @return  the vaule of scalar division of this vector
392	<	* @param v1 the source vector
393	<	* @param s the scalar value
394	<	*/
373	<	template<typename Real, unsigned int Dim>
374	<	Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, double s) {
375	<	Vector<Real, Dim> result;
376	<	result.div( v1,s);
377	<	return result;
389	>	len = length();
390	>
391	>	//if (len < OpenMD::NumericConstant::epsilon)
392	>	//  throw();
393	>
394	>	*this /= len;
395		}
396	<
396	>
397		/**
398	<	* Returns the  value of division of a vector by a scalar.
399	<	* @return  the vaule of scalar division of this vector
383	<	* @param s the scalar value
384	<	* @param v1 the source vector
398	>	* Tests if this vector is normalized
399	>	* @return true if this vector is normalized, otherwise return false
400		*/
401	<	template<typename Real, unsigned int Dim>
402	<	inline Vector<Real, Dim> operator /( double s, const Vector<Real, Dim>& v1 ) {
403	<	Vector<Real, Dim> result;
389	<	result.div( v1,s);
390	<	return result;
391	<	}
401	>	inline bool isNormalized() {
402	>	return equal(lengthSquare(), (RealType)1);
403	>	}
404
405	<	/** fuzzy comparson */
406	<	template<typename Real, unsigned int Dim>
407	<	inline bool epsilonEqual( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
405	>	unsigned int size() {return Dim;}
406	>	protected:
407	>	Real data_[Dim];
408	>
409	>	};
410
411	<	}
411	>	/** unary minus*/
412	>	template<typename Real, unsigned int Dim>
413	>	inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
414	>	Vector<Real, Dim> tmp(v1);
415	>	tmp.negate();
416	>	return tmp;
417	>	}
418
419	+	/**
420	+	* Return the sum of two vectors  (v1 - v2).
421	+	* @return the sum of two vectors
422	+	* @param v1 the first vector
423	+	* @param v2 the second vector
424	+	*/
425	+	template<typename Real, unsigned int Dim>
426	+	inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
427	+	Vector<Real, Dim> result;
428	+
429	+	result.add(v1, v2);
430	+	return result;
431	+	}
432	+
433	+	/**
434	+	* Return the difference of two vectors  (v1 - v2).
435	+	* @return the difference of two vectors
436	+	* @param v1 the first vector
437	+	* @param v2 the second vector
438	+	*/
439	+	template<typename Real, unsigned int Dim>
440	+	Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
441	+	Vector<Real, Dim> result;
442	+	result.sub(v1, v2);
443	+	return result;
444	+	}
445
446	<	/**
447	<	* Returns the dot product of two Vectors
448	<	* @param v1 first vector
449	<	* @param v2 second vector
450	<	* @return the dot product of v1 and v2
451	<	*/
452	<	template<typename Real, unsigned int Dim>
453	<	inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
454	<	Real tmp;
455	<	tmp = 0;
446	>	/**
447	>	* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
448	>	* @return  the vaule of scalar multiplication of this vector
449	>	* @param v1 the source vector
450	>	* @param s the scalar value
451	>	*/
452	>	template<typename Real, unsigned int Dim>
453	>	Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, Real s) {
454	>	Vector<Real, Dim> result;
455	>	result.mul(v1,s);
456	>	return result;
457	>	}
458	>
459	>	/**
460	>	* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
461	>	* @return  the vaule of scalar multiplication of this vector
462	>	* @param s the scalar value
463	>	* @param v1 the source vector
464	>	*/
465	>	template<typename Real, unsigned int Dim>
466	>	Vector<Real, Dim> operator * ( Real s, const Vector<Real, Dim>& v1 ) {
467	>	Vector<Real, Dim> result;
468	>	result.mul(v1, s);
469	>	return result;
470	>	}
471
472	<	for (unsigned int i = 0; i < Dim; i++)
473	<	tmp += v1[i] + v2[i];
474	<
475	<	return tmp;
476	<	}
472	>	/**
473	>	* Returns the  value of division of a vector by a scalar.
474	>	* @return  the vaule of scalar division of this vector
475	>	* @param v1 the source vector
476	>	* @param s the scalar value
477	>	*/
478	>	template<typename Real, unsigned int Dim>
479	>	Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, Real s) {
480	>	Vector<Real, Dim> result;
481	>	result.div( v1,s);
482	>	return result;
483	>	}
484	>
485	>	/**
486	>	* Returns the dot product of two Vectors
487	>	* @param v1 first vector
488	>	* @param v2 second vector
489	>	* @return the dot product of v1 and v2
490	>	*/
491	>	template<typename Real, unsigned int Dim>
492	>	inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
493	>	Real tmp;
494	>	tmp = 0;
495
496	<	/**
497	<	* Returns the distance between  two Vectors
419	<	* @param v1 first vector
420	<	* @param v2 second vector
421	<	* @return the distance between v1 and v2
422	<	*/
423	<	template<typename Real, unsigned int Dim>
424	<	inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
425	<	Vector<Real, Dim> tempVector = v1 - v2;
426	<	return tempVector.length();
427	<	}
496	>	for (unsigned int i = 0; i < Dim; i++)
497	>	tmp += v1[i] * v2[i];
498
499	<	/**
500	<	* Returns the squared distance between  two Vectors
431	<	* @param v1 first vector
432	<	* @param v2 second vector
433	<	* @return the squared distance between v1 and v2
434	<	*/
435	<	template<typename Real, unsigned int Dim>
436	<	inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
437	<	Vector<Real, Dim> tempVector = v1 - v2;
438	<	return tempVector.lengthSquare();
439	<	}
499	>	return tmp;
500	>	}
501
502	<	/**
503	<	* Write to an output stream
504	<	*/
505	<	template<typename Real, unsigned int Dim>
506	<	std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v1 ) {
502	>
503	>
504	>
505	>	/**
506	>	* Returns the wide dot product of three Vectors.  Compare with
507	>	* Rapaport's VWDot function.
508	>	*
509	>	* @param v1 first vector
510	>	* @param v2 second vector
511	>	* @param v3 third vector
512	>	* @return the wide dot product of v1, v2, and v3.
513	>	*/
514	>	template<typename Real, unsigned int Dim>
515	>	inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2, const Vector<Real, Dim>& v3 ) {
516	>	Real tmp;
517	>	tmp = 0;
518	>
519	>	for (unsigned int i = 0; i < Dim; i++)
520	>	tmp += v1[i] * v2[i] * v3[i];
521	>
522	>	return tmp;
523	>	}
524	>
525	>
526	>	/**
527	>	* Returns the distance between  two Vectors
528	>	* @param v1 first vector
529	>	* @param v2 second vector
530	>	* @return the distance between v1 and v2
531	>	*/
532	>	template<typename Real, unsigned int Dim>
533	>	inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
534	>	Vector<Real, Dim> tempVector = v1 - v2;
535	>	return tempVector.length();
536	>	}
537	>
538	>	/**
539	>	* Returns the squared distance between  two Vectors
540	>	* @param v1 first vector
541	>	* @param v2 second vector
542	>	* @return the squared distance between v1 and v2
543	>	*/
544	>	template<typename Real, unsigned int Dim>
545	>	inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
546	>	Vector<Real, Dim> tempVector = v1 - v2;
547	>	return tempVector.lengthSquare();
548	>	}
549	>
550	>	/**
551	>	* Write to an output stream
552	>	*/
553	>	template<typename Real, unsigned int Dim>
554	>	std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v) {
555	>
556	>	o << "[ ";
557
558	<	return o;
558	>	for (unsigned int i = 0 ; i< Dim; i++) {
559	>	o << v[i];
560	>
561	>	if (i  != Dim -1) {
562	>	o<< ", ";
563	>	}
564		}
565	+
566	+	o << " ]";
567	+	return o;
568	+	}
569
570		}
571		#endif

Comparing trunk/src/math/Vector.hpp (property svn:keywords):
Revision 76 by tim, Thu Oct 14 23:28:09 2004 UTC vs.
Revision 1615 by gezelter, Fri Aug 26 17:55:44 2011 UTC

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