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root/group/trunk/OOPSE-4/src/math/Vector.hpp
Revision: 2204
Committed: Fri Apr 15 22:04:00 2005 UTC (19 years, 3 months ago) by gezelter
File size: 13744 byte(s)
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1 gezelter 2204 /*
2 gezelter 1930 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3 tim 1563 *
4 gezelter 1930 * 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. Acknowledgement of the program authors must be made in any
10     * publication of scientific results based in part on use of the
11     * program. An acceptable form of acknowledgement is citation of
12     * the article in which the program was described (Matthew
13     * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14     * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15     * Parallel Simulation Engine for Molecular Dynamics,"
16     * J. Comput. Chem. 26, pp. 252-271 (2005))
17     *
18     * 2. Redistributions of source code must retain the above copyright
19     * notice, this list of conditions and the following disclaimer.
20     *
21     * 3. Redistributions in binary form must reproduce the above copyright
22     * notice, this list of conditions and the following disclaimer in the
23     * documentation and/or other materials provided with the
24     * distribution.
25     *
26     * This software is provided "AS IS," without a warranty of any
27     * kind. All express or implied conditions, representations and
28     * warranties, including any implied warranty of merchantability,
29     * fitness for a particular purpose or non-infringement, are hereby
30     * excluded. The University of Notre Dame and its licensors shall not
31     * be liable for any damages suffered by licensee as a result of
32     * using, modifying or distributing the software or its
33     * derivatives. In no event will the University of Notre Dame or its
34     * licensors be liable for any lost revenue, profit or data, or for
35     * direct, indirect, special, consequential, incidental or punitive
36     * damages, however caused and regardless of the theory of liability,
37     * arising out of the use of or inability to use software, even if the
38     * University of Notre Dame has been advised of the possibility of
39     * such damages.
40 tim 1563 */
41 gezelter 1930
42 tim 1563 /**
43     * @file Vector.hpp
44     * @author Teng Lin
45     * @date 09/14/2004
46     * @version 1.0
47     */
48    
49     #ifndef MATH_VECTOR_HPP
50     #define MATH_VECTOR_HPP
51    
52     #include <cassert>
53     #include <cmath>
54 tim 1564 #include <iostream>
55 tim 1937 #include <math.h>
56 tim 1563 namespace oopse {
57    
58 gezelter 2204 static const double epsilon = 0.000001;
59 tim 1569
60 gezelter 2204 template<typename T>
61     inline bool equal(T e1, T e2) {
62     return e1 == e2;
63     }
64 tim 1569
65 gezelter 2204 template<>
66     inline bool equal(float e1, float e2) {
67     return fabs(e1 - e2) < epsilon;
68     }
69 tim 1569
70 gezelter 2204 template<>
71     inline bool equal(double e1, double e2) {
72     return fabs(e1 - e2) < epsilon;
73     }
74 tim 1603
75 tim 1569
76 gezelter 2204 /**
77     * @class Vector Vector.hpp "math/Vector.hpp"
78     * @brief Fix length vector class
79     */
80     template<typename Real, unsigned int Dim>
81     class Vector{
82     public:
83 tim 1563
84 gezelter 2204 typedef Real ElemType;
85     typedef Real* ElemPoinerType;
86 tim 1630
87 gezelter 2204 /** default constructor */
88     inline Vector(){
89     for (unsigned int i = 0; i < Dim; i++)
90     this->data_[i] = 0;
91     }
92 tim 1563
93 gezelter 2204 /** Constructs and initializes a Vector from a vector */
94     inline Vector(const Vector<Real, Dim>& v) {
95     *this = v;
96     }
97 tim 1563
98 gezelter 2204 /** copy assignment operator */
99     inline Vector<Real, Dim>& operator=(const Vector<Real, Dim>& v) {
100     if (this == &v)
101     return *this;
102 tim 1563
103 gezelter 2204 for (unsigned int i = 0; i < Dim; i++)
104     this->data_[i] = v[i];
105 tim 1563
106 gezelter 2204 return *this;
107     }
108 tim 1594
109 gezelter 2204 template<typename T>
110     inline Vector(const T& s){
111     for (unsigned int i = 0; i < Dim; i++)
112     this->data_[i] = s;
113     }
114 tim 1563
115 gezelter 2204 /** Constructs and initializes a Vector from an array */
116     inline Vector( Real* v) {
117     for (unsigned int i = 0; i < Dim; i++)
118     this->data_[i] = v[i];
119     }
120 tim 1563
121 gezelter 2204 /**
122     * Returns reference of ith element.
123     * @return reference of ith element
124     * @param i index
125     */
126     inline Real& operator[](unsigned int i) {
127     assert( i < Dim);
128     return this->data_[i];
129     }
130 tim 1563
131 gezelter 2204 /**
132     * Returns reference of ith element.
133     * @return reference of ith element
134     * @param i index
135     */
136     inline Real& operator()(unsigned int i) {
137     assert( i < Dim);
138     return this->data_[i];
139     }
140 tim 1563
141 gezelter 2204 /**
142     * Returns constant reference of ith element.
143     * @return reference of ith element
144     * @param i index
145     */
146     inline const Real& operator[](unsigned int i) const {
147     assert( i < Dim);
148     return this->data_[i];
149     }
150 tim 1563
151 gezelter 2204 /**
152     * Returns constant reference of ith element.
153     * @return reference of ith element
154     * @param i index
155     */
156     inline const Real& operator()(unsigned int i) const {
157     assert( i < Dim);
158     return this->data_[i];
159     }
160 tim 1563
161 gezelter 2204 /** Copy the internal data to an array*/
162     void getArray(Real* array) {
163     for (unsigned int i = 0; i < Dim; i ++) {
164     array[i] = this->data_[i];
165     }
166     }
167 tim 1644
168 gezelter 2204 /** Returns the pointer of internal array */
169     Real* getArrayPointer() {
170     return this->data_;
171     }
172 tim 1630
173 gezelter 2204 /**
174     * Tests if this vetor is equal to other vector
175     * @return true if equal, otherwise return false
176     * @param v vector to be compared
177     */
178     inline bool operator ==(const Vector<Real, Dim>& v) {
179 tim 1569
180 gezelter 2204 for (unsigned int i = 0; i < Dim; i ++) {
181     if (!equal(this->data_[i], v[i])) {
182     return false;
183     }
184     }
185 tim 1569
186 gezelter 2204 return true;
187     }
188 tim 1569
189 gezelter 2204 /**
190     * Tests if this vetor is not equal to other vector
191     * @return true if equal, otherwise return false
192     * @param v vector to be compared
193     */
194     inline bool operator !=(const Vector<Real, Dim>& v) {
195     return !(*this == v);
196     }
197 tim 1569
198 gezelter 2204 /** Negates the value of this vector in place. */
199     inline void negate() {
200     for (unsigned int i = 0; i < Dim; i++)
201     this->data_[i] = -this->data_[i];
202     }
203 tim 1563
204 gezelter 2204 /**
205     * Sets the value of this vector to the negation of vector v1.
206     * @param v1 the source vector
207     */
208     inline void negate(const Vector<Real, Dim>& v1) {
209     for (unsigned int i = 0; i < Dim; i++)
210     this->data_[i] = -v1.data_[i];
211 tim 1563
212 gezelter 2204 }
213 tim 1563
214 gezelter 2204 /**
215     * Sets the value of this vector to the sum of itself and v1 (*this += v1).
216     * @param v1 the other vector
217     */
218     inline void add( const Vector<Real, Dim>& v1 ) {
219     for (unsigned int i = 0; i < Dim; i++)
220     this->data_[i] += v1.data_[i];
221 tim 1563 }
222    
223     /**
224 gezelter 2204 * Sets the value of this vector to the sum of v1 and v2 (*this = v1 + v2).
225 tim 1563 * @param v1 the first vector
226     * @param v2 the second vector
227 gezelter 2204 */
228     inline void add( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
229     for (unsigned int i = 0; i < Dim; i++)
230     this->data_[i] = v1.data_[i] + v2.data_[i];
231 tim 1563 }
232    
233     /**
234 gezelter 2204 * Sets the value of this vector to the difference of itself and v1 (*this -= v1).
235     * @param v1 the other vector
236     */
237     inline void sub( const Vector<Real, Dim>& v1 ) {
238     for (unsigned int i = 0; i < Dim; i++)
239     this->data_[i] -= v1.data_[i];
240     }
241    
242     /**
243     * Sets the value of this vector to the difference of vector v1 and v2 (*this = v1 - v2).
244 tim 1563 * @param v1 the first vector
245     * @param v2 the second vector
246 gezelter 2204 */
247     inline void sub( const Vector<Real, Dim>& v1, const Vector &v2 ){
248     for (unsigned int i = 0; i < Dim; i++)
249     this->data_[i] = v1.data_[i] - v2.data_[i];
250 tim 1563 }
251 gezelter 2204
252 tim 1563 /**
253 gezelter 2204 * Sets the value of this vector to the scalar multiplication of itself (*this *= s).
254 tim 1563 * @param s the scalar value
255 gezelter 2204 */
256     inline void mul( Real s ) {
257     for (unsigned int i = 0; i < Dim; i++)
258     this->data_[i] *= s;
259 tim 1563 }
260 gezelter 2204
261 tim 1563 /**
262 gezelter 2204 * Sets the value of this vector to the scalar multiplication of vector v1
263     * (*this = s * v1).
264     * @param v1 the vector
265 tim 1563 * @param s the scalar value
266 gezelter 2204 */
267     inline void mul( const Vector<Real, Dim>& v1, Real s) {
268     for (unsigned int i = 0; i < Dim; i++)
269     this->data_[i] = s * v1.data_[i];
270 tim 1563 }
271    
272     /**
273 gezelter 2204 * Sets the value of this vector to the scalar division of itself (*this /= s ).
274     * @param s the scalar value
275     */
276     inline void div( Real s) {
277     for (unsigned int i = 0; i < Dim; i++)
278     this->data_[i] /= s;
279     }
280    
281     /**
282     * Sets the value of this vector to the scalar division of vector v1 (*this = v1 / s ).
283 tim 1563 * @param v1 the source vector
284     * @param s the scalar value
285 gezelter 2204 */
286     inline void div( const Vector<Real, Dim>& v1, Real s ) {
287     for (unsigned int i = 0; i < Dim; i++)
288     this->data_[i] = v1.data_[i] / s;
289 tim 1563 }
290    
291 gezelter 2204 /** @see #add */
292     inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
293     add(v1);
294     return *this;
295     }
296 tim 1586
297 gezelter 2204 /** @see #sub */
298     inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
299     sub(v1);
300     return *this;
301 tim 1563 }
302    
303 gezelter 2204 /** @see #mul */
304     inline Vector<Real, Dim>& operator *=( Real s) {
305     mul(s);
306     return *this;
307 tim 1563 }
308    
309 gezelter 2204 /** @see #div */
310     inline Vector<Real, Dim>& operator /=( Real s ) {
311     div(s);
312     return *this;
313     }
314    
315 tim 1563 /**
316 gezelter 2204 * Returns the length of this vector.
317     * @return the length of this vector
318 tim 1563 */
319 gezelter 2204 inline Real length() {
320     return sqrt(lengthSquare());
321 tim 1563 }
322 gezelter 2204
323     /**
324     * Returns the squared length of this vector.
325     * @return the squared length of this vector
326     */
327     inline Real lengthSquare() {
328     return dot(*this, *this);
329     }
330    
331     /** Normalizes this vector in place */
332     inline void normalize() {
333     Real len;
334 tim 1563
335 gezelter 2204 len = length();
336    
337     //if (len < oopse:epsilon)
338     // throw();
339    
340     *this /= len;
341     }
342    
343 tim 1563 /**
344 gezelter 2204 * Tests if this vector is normalized
345     * @return true if this vector is normalized, otherwise return false
346 tim 1563 */
347 gezelter 2204 inline bool isNormalized() {
348     return equal(lengthSquare(), 1.0);
349     }
350    
351     protected:
352     Real data_[Dim];
353    
354     };
355 tim 1586
356 gezelter 2204 /** unary minus*/
357     template<typename Real, unsigned int Dim>
358     inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
359     Vector<Real, Dim> tmp(v1);
360     tmp.negate();
361     return tmp;
362     }
363    
364     /**
365     * Return the sum of two vectors (v1 - v2).
366     * @return the sum of two vectors
367     * @param v1 the first vector
368     * @param v2 the second vector
369     */
370     template<typename Real, unsigned int Dim>
371     inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
372     Vector<Real, Dim> result;
373 tim 1603
374 gezelter 2204 result.add(v1, v2);
375     return result;
376     }
377 tim 1603
378 gezelter 2204 /**
379     * Return the difference of two vectors (v1 - v2).
380     * @return the difference of two vectors
381     * @param v1 the first vector
382     * @param v2 the second vector
383     */
384     template<typename Real, unsigned int Dim>
385     Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
386     Vector<Real, Dim> result;
387     result.sub(v1, v2);
388     return result;
389     }
390    
391     /**
392     * Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
393     * @return the vaule of scalar multiplication of this vector
394     * @param v1 the source vector
395     * @param s the scalar value
396     */
397     template<typename Real, unsigned int Dim>
398     Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, Real s) {
399     Vector<Real, Dim> result;
400     result.mul(v1,s);
401     return result;
402     }
403    
404     /**
405     * Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
406     * @return the vaule of scalar multiplication of this vector
407     * @param s the scalar value
408     * @param v1 the source vector
409     */
410     template<typename Real, unsigned int Dim>
411     Vector<Real, Dim> operator * ( Real s, const Vector<Real, Dim>& v1 ) {
412     Vector<Real, Dim> result;
413     result.mul(v1, s);
414     return result;
415     }
416 tim 1603
417 gezelter 2204 /**
418     * Returns the value of division of a vector by a scalar.
419     * @return the vaule of scalar division of this vector
420     * @param v1 the source vector
421     * @param s the scalar value
422     */
423     template<typename Real, unsigned int Dim>
424     Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, Real s) {
425     Vector<Real, Dim> result;
426     result.div( v1,s);
427     return result;
428     }
429    
430     /**
431     * Returns the dot product of two Vectors
432     * @param v1 first vector
433     * @param v2 second vector
434     * @return the dot product of v1 and v2
435     */
436     template<typename Real, unsigned int Dim>
437     inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
438     Real tmp;
439     tmp = 0;
440    
441     for (unsigned int i = 0; i < Dim; i++)
442     tmp += v1[i] * v2[i];
443    
444     return tmp;
445     }
446    
447     /**
448     * Returns the distance between two Vectors
449     * @param v1 first vector
450     * @param v2 second vector
451     * @return the distance between v1 and v2
452     */
453     template<typename Real, unsigned int Dim>
454     inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
455     Vector<Real, Dim> tempVector = v1 - v2;
456     return tempVector.length();
457     }
458    
459     /**
460     * Returns the squared distance between two Vectors
461     * @param v1 first vector
462     * @param v2 second vector
463     * @return the squared distance between v1 and v2
464     */
465     template<typename Real, unsigned int Dim>
466     inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
467     Vector<Real, Dim> tempVector = v1 - v2;
468     return tempVector.lengthSquare();
469     }
470    
471     /**
472     * Write to an output stream
473     */
474     template<typename Real, unsigned int Dim>
475     std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v) {
476    
477     o << "[ ";
478    
479     for (unsigned int i = 0 ; i< Dim; i++) {
480     o << v[i];
481    
482     if (i != Dim -1) {
483     o<< ", ";
484     }
485 tim 1563 }
486 gezelter 2204
487     o << " ]";
488     return o;
489     }
490 tim 1563
491     }
492     #endif