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root/group/trunk/OOPSE-4/src/math/Vector.hpp
Revision: 2759
Committed: Wed May 17 21:51:42 2006 UTC (18 years, 2 months ago) by tim
File size: 13812 byte(s)
Log Message:
Adding single precision capabilities to c++ side

File Contents

# User Rev Content
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 2759 #include "config.h"
57 tim 1563 namespace oopse {
58    
59 tim 2759 static const RealType epsilon = 0.000001;
60 tim 1569
61 gezelter 2204 template<typename T>
62     inline bool equal(T e1, T e2) {
63     return e1 == e2;
64     }
65 tim 1569
66 tim 2759 //template<>
67     //inline bool equal(float e1, float e2) {
68     // return fabs(e1 - e2) < epsilon;
69     //}
70 tim 1569
71 gezelter 2204 template<>
72 tim 2759 inline bool equal(RealType e1, RealType e2) {
73 gezelter 2204 return fabs(e1 - e2) < epsilon;
74     }
75 tim 1603
76 tim 1569
77 gezelter 2204 /**
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 tim 1563
85 gezelter 2204 typedef Real ElemType;
86     typedef Real* ElemPoinerType;
87 tim 1630
88 gezelter 2204 /** default constructor */
89     inline Vector(){
90     for (unsigned int i = 0; i < Dim; i++)
91     this->data_[i] = 0;
92     }
93 tim 1563
94 gezelter 2204 /** Constructs and initializes a Vector from a vector */
95     inline Vector(const Vector<Real, Dim>& v) {
96     *this = v;
97     }
98 tim 1563
99 gezelter 2204 /** copy assignment operator */
100     inline Vector<Real, Dim>& operator=(const Vector<Real, Dim>& v) {
101     if (this == &v)
102     return *this;
103 tim 1563
104 gezelter 2204 for (unsigned int i = 0; i < Dim; i++)
105     this->data_[i] = v[i];
106 tim 1563
107 gezelter 2204 return *this;
108     }
109 tim 1594
110 gezelter 2204 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 tim 1563
116 gezelter 2204 /** 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 tim 1563
122 gezelter 2204 /**
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 tim 1563
132 gezelter 2204 /**
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 tim 1563
142 gezelter 2204 /**
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 tim 1563
152 gezelter 2204 /**
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 tim 1563
162 gezelter 2204 /** 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 tim 1644
169 gezelter 2204 /** Returns the pointer of internal array */
170     Real* getArrayPointer() {
171     return this->data_;
172     }
173 tim 1630
174 gezelter 2204 /**
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 tim 1569
181 gezelter 2204 for (unsigned int i = 0; i < Dim; i ++) {
182     if (!equal(this->data_[i], v[i])) {
183     return false;
184     }
185     }
186 tim 1569
187 gezelter 2204 return true;
188     }
189 tim 1569
190 gezelter 2204 /**
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 tim 1569
199 gezelter 2204 /** 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 tim 1563
205 gezelter 2204 /**
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 tim 1563
213 gezelter 2204 }
214 tim 1563
215 gezelter 2204 /**
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 tim 1563 }
223    
224     /**
225 gezelter 2204 * Sets the value of this vector to the sum of v1 and v2 (*this = v1 + v2).
226 tim 1563 * @param v1 the first vector
227     * @param v2 the second vector
228 gezelter 2204 */
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 tim 1563 }
233    
234     /**
235 gezelter 2204 * 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 tim 1563 * @param v1 the first vector
246     * @param v2 the second vector
247 gezelter 2204 */
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 tim 1563 }
252 gezelter 2204
253 tim 1563 /**
254 gezelter 2204 * Sets the value of this vector to the scalar multiplication of itself (*this *= s).
255 tim 1563 * @param s the scalar value
256 gezelter 2204 */
257     inline void mul( Real s ) {
258     for (unsigned int i = 0; i < Dim; i++)
259     this->data_[i] *= s;
260 tim 1563 }
261 gezelter 2204
262 tim 1563 /**
263 gezelter 2204 * Sets the value of this vector to the scalar multiplication of vector v1
264     * (*this = s * v1).
265     * @param v1 the vector
266 tim 1563 * @param s the scalar value
267 gezelter 2204 */
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 tim 1563 }
272    
273     /**
274 gezelter 2204 * 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( Real s) {
278     for (unsigned int i = 0; i < Dim; i++)
279     this->data_[i] /= s;
280     }
281    
282     /**
283     * Sets the value of this vector to the scalar division of vector v1 (*this = v1 / s ).
284 tim 1563 * @param v1 the source vector
285     * @param s the scalar value
286 gezelter 2204 */
287     inline void div( const Vector<Real, Dim>& v1, Real s ) {
288     for (unsigned int i = 0; i < Dim; i++)
289     this->data_[i] = v1.data_[i] / s;
290 tim 1563 }
291    
292 gezelter 2204 /** @see #add */
293     inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
294     add(v1);
295     return *this;
296     }
297 tim 1586
298 gezelter 2204 /** @see #sub */
299     inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
300     sub(v1);
301     return *this;
302 tim 1563 }
303    
304 gezelter 2204 /** @see #mul */
305     inline Vector<Real, Dim>& operator *=( Real s) {
306     mul(s);
307     return *this;
308 tim 1563 }
309    
310 gezelter 2204 /** @see #div */
311     inline Vector<Real, Dim>& operator /=( Real s ) {
312     div(s);
313     return *this;
314     }
315    
316 tim 1563 /**
317 gezelter 2204 * Returns the length of this vector.
318     * @return the length of this vector
319 tim 1563 */
320 gezelter 2204 inline Real length() {
321     return sqrt(lengthSquare());
322 tim 1563 }
323 gezelter 2204
324     /**
325     * Returns the squared length of this vector.
326     * @return the squared length of this vector
327     */
328     inline Real lengthSquare() {
329     return dot(*this, *this);
330     }
331    
332     /** Normalizes this vector in place */
333     inline void normalize() {
334     Real len;
335 tim 1563
336 gezelter 2204 len = length();
337    
338     //if (len < oopse:epsilon)
339     // throw();
340    
341     *this /= len;
342     }
343    
344 tim 1563 /**
345 gezelter 2204 * Tests if this vector is normalized
346     * @return true if this vector is normalized, otherwise return false
347 tim 1563 */
348 gezelter 2204 inline bool isNormalized() {
349 tim 2759 return equal(lengthSquare(), (RealType)1);
350 gezelter 2204 }
351 tim 2588
352     unsigned int size() {return Dim;}
353 gezelter 2204 protected:
354     Real data_[Dim];
355    
356     };
357 tim 1586
358 gezelter 2204 /** unary minus*/
359     template<typename Real, unsigned int Dim>
360     inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
361     Vector<Real, Dim> tmp(v1);
362     tmp.negate();
363     return tmp;
364     }
365    
366     /**
367     * Return the sum of two vectors (v1 - v2).
368     * @return the sum of two vectors
369     * @param v1 the first vector
370     * @param v2 the second vector
371     */
372     template<typename Real, unsigned int Dim>
373     inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
374     Vector<Real, Dim> result;
375 tim 1603
376 gezelter 2204 result.add(v1, v2);
377     return result;
378     }
379 tim 1603
380 gezelter 2204 /**
381     * Return the difference of two vectors (v1 - v2).
382     * @return the difference of two vectors
383     * @param v1 the first vector
384     * @param v2 the second vector
385     */
386     template<typename Real, unsigned int Dim>
387     Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
388     Vector<Real, Dim> result;
389     result.sub(v1, v2);
390     return result;
391     }
392    
393     /**
394     * Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
395     * @return the vaule of scalar multiplication of this vector
396     * @param v1 the source vector
397     * @param s the scalar value
398     */
399     template<typename Real, unsigned int Dim>
400     Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, Real s) {
401     Vector<Real, Dim> result;
402     result.mul(v1,s);
403     return result;
404     }
405    
406     /**
407     * Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
408     * @return the vaule of scalar multiplication of this vector
409     * @param s the scalar value
410     * @param v1 the source vector
411     */
412     template<typename Real, unsigned int Dim>
413     Vector<Real, Dim> operator * ( Real s, const Vector<Real, Dim>& v1 ) {
414     Vector<Real, Dim> result;
415     result.mul(v1, s);
416     return result;
417     }
418 tim 1603
419 gezelter 2204 /**
420     * Returns the value of division of a vector by a scalar.
421     * @return the vaule of scalar division of this vector
422     * @param v1 the source vector
423     * @param s the scalar value
424     */
425     template<typename Real, unsigned int Dim>
426     Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, Real s) {
427     Vector<Real, Dim> result;
428     result.div( v1,s);
429     return result;
430     }
431    
432     /**
433     * Returns the dot product of two Vectors
434     * @param v1 first vector
435     * @param v2 second vector
436     * @return the dot product of v1 and v2
437     */
438     template<typename Real, unsigned int Dim>
439     inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
440     Real tmp;
441     tmp = 0;
442    
443     for (unsigned int i = 0; i < Dim; i++)
444     tmp += v1[i] * v2[i];
445    
446     return tmp;
447     }
448    
449     /**
450     * Returns the distance between two Vectors
451     * @param v1 first vector
452     * @param v2 second vector
453     * @return the distance between v1 and v2
454     */
455     template<typename Real, unsigned int Dim>
456     inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
457     Vector<Real, Dim> tempVector = v1 - v2;
458     return tempVector.length();
459     }
460    
461     /**
462     * Returns the squared distance between two Vectors
463     * @param v1 first vector
464     * @param v2 second vector
465     * @return the squared distance between v1 and v2
466     */
467     template<typename Real, unsigned int Dim>
468     inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
469     Vector<Real, Dim> tempVector = v1 - v2;
470     return tempVector.lengthSquare();
471     }
472    
473     /**
474     * Write to an output stream
475     */
476     template<typename Real, unsigned int Dim>
477     std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v) {
478    
479     o << "[ ";
480    
481     for (unsigned int i = 0 ; i< Dim; i++) {
482     o << v[i];
483    
484     if (i != Dim -1) {
485     o<< ", ";
486     }
487 tim 1563 }
488 gezelter 2204
489     o << " ]";
490     return o;
491     }
492 tim 1563
493     }
494     #endif