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root/group/trunk/OOPSE-4/src/math/Vector.hpp
Revision: 3509
Committed: Wed May 20 19:35:05 2009 UTC (15 years, 11 months ago) by cli2
File size: 14100 byte(s)
Log Message:
Modifications to support RMSD calculations, removing classes we aren't using.

File Contents

# Content
1 /*
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. 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 */
41
42 /**
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 #include <iostream>
55 #include <math.h>
56 #include "config.h"
57 namespace oopse {
58
59 static const RealType epsilon = 0.000001;
60
61 template<typename T>
62 inline bool equal(T e1, T e2) {
63 return e1 == e2;
64 }
65
66 //template<>
67 //inline bool equal(float e1, float e2) {
68 // return fabs(e1 - e2) < epsilon;
69 //}
70
71 template<>
72 inline bool equal(RealType e1, RealType e2) {
73 return fabs(e1 - e2) < epsilon;
74 }
75
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:
84
85 typedef Real ElemType;
86 typedef Real* ElemPoinerType;
87
88 /** default constructor */
89 inline Vector(){
90 for (unsigned int i = 0; i < Dim; i++)
91 this->data_[i] = 0;
92 }
93
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 this->data_[i] = v[i];
106
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( 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 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 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 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 Real& operator()(unsigned int i) const {
158 assert( i < Dim);
159 return this->data_[i];
160 }
161
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 /** 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 }
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 }
198
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 this->data_[i] = -v1.data_[i];
212
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 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 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 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 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( 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 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( 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 * @param v1 the source vector
285 * @param s the scalar value
286 */
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 }
291
292 /** @see #add */
293 inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
294 add(v1);
295 return *this;
296 }
297
298 /** @see #sub */
299 inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
300 sub(v1);
301 return *this;
302 }
303
304 /** @see #mul */
305 inline Vector<Real, Dim>& operator *=( Real s) {
306 mul(s);
307 return *this;
308 }
309
310 /** @see #div */
311 inline Vector<Real, Dim>& operator /=( Real s ) {
312 div(s);
313 return *this;
314 }
315
316 /**
317 * Returns the sum of all elements of this vector.
318 * @return the sum of all elements of this vector
319 */
320 inline Real sum() {
321 Real tmp;
322 tmp = 0;
323 for (unsigned int i = 0; i < Dim; i++)
324 tmp += this->data_[i];
325 return tmp;
326 }
327
328 /**
329 * Returns the length of this vector.
330 * @return the length of this vector
331 */
332 inline Real length() {
333 return sqrt(lengthSquare());
334 }
335
336 /**
337 * Returns the squared length of this vector.
338 * @return the squared length of this vector
339 */
340 inline Real lengthSquare() {
341 return dot(*this, *this);
342 }
343
344 /** Normalizes this vector in place */
345 inline void normalize() {
346 Real len;
347
348 len = length();
349
350 //if (len < oopse:epsilon)
351 // throw();
352
353 *this /= len;
354 }
355
356 /**
357 * Tests if this vector is normalized
358 * @return true if this vector is normalized, otherwise return false
359 */
360 inline bool isNormalized() {
361 return equal(lengthSquare(), (RealType)1);
362 }
363
364 unsigned int size() {return Dim;}
365 protected:
366 Real data_[Dim];
367
368 };
369
370 /** unary minus*/
371 template<typename Real, unsigned int Dim>
372 inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
373 Vector<Real, Dim> tmp(v1);
374 tmp.negate();
375 return tmp;
376 }
377
378 /**
379 * Return the sum of two vectors (v1 - v2).
380 * @return the sum of two vectors
381 * @param v1 the first vector
382 * @param v2 the second vector
383 */
384 template<typename Real, unsigned int Dim>
385 inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
386 Vector<Real, Dim> result;
387
388 result.add(v1, v2);
389 return result;
390 }
391
392 /**
393 * Return the difference of two vectors (v1 - v2).
394 * @return the difference of two vectors
395 * @param v1 the first vector
396 * @param v2 the second vector
397 */
398 template<typename Real, unsigned int Dim>
399 Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
400 Vector<Real, Dim> result;
401 result.sub(v1, v2);
402 return result;
403 }
404
405 /**
406 * Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
407 * @return the vaule of scalar multiplication of this vector
408 * @param v1 the source vector
409 * @param s the scalar value
410 */
411 template<typename Real, unsigned int Dim>
412 Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, Real s) {
413 Vector<Real, Dim> result;
414 result.mul(v1,s);
415 return result;
416 }
417
418 /**
419 * Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
420 * @return the vaule of scalar multiplication of this vector
421 * @param s the scalar value
422 * @param v1 the source vector
423 */
424 template<typename Real, unsigned int Dim>
425 Vector<Real, Dim> operator * ( Real s, const Vector<Real, Dim>& v1 ) {
426 Vector<Real, Dim> result;
427 result.mul(v1, s);
428 return result;
429 }
430
431 /**
432 * Returns the value of division of a vector by a scalar.
433 * @return the vaule of scalar division of this vector
434 * @param v1 the source vector
435 * @param s the scalar value
436 */
437 template<typename Real, unsigned int Dim>
438 Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, Real s) {
439 Vector<Real, Dim> result;
440 result.div( v1,s);
441 return result;
442 }
443
444 /**
445 * Returns the dot product of two Vectors
446 * @param v1 first vector
447 * @param v2 second vector
448 * @return the dot product of v1 and v2
449 */
450 template<typename Real, unsigned int Dim>
451 inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
452 Real tmp;
453 tmp = 0;
454
455 for (unsigned int i = 0; i < Dim; i++)
456 tmp += v1[i] * v2[i];
457
458 return tmp;
459 }
460
461 /**
462 * Returns the distance between two Vectors
463 * @param v1 first vector
464 * @param v2 second vector
465 * @return the distance between v1 and v2
466 */
467 template<typename Real, unsigned int Dim>
468 inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
469 Vector<Real, Dim> tempVector = v1 - v2;
470 return tempVector.length();
471 }
472
473 /**
474 * Returns the squared distance between two Vectors
475 * @param v1 first vector
476 * @param v2 second vector
477 * @return the squared distance between v1 and v2
478 */
479 template<typename Real, unsigned int Dim>
480 inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
481 Vector<Real, Dim> tempVector = v1 - v2;
482 return tempVector.lengthSquare();
483 }
484
485 /**
486 * Write to an output stream
487 */
488 template<typename Real, unsigned int Dim>
489 std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v) {
490
491 o << "[ ";
492
493 for (unsigned int i = 0 ; i< Dim; i++) {
494 o << v[i];
495
496 if (i != Dim -1) {
497 o<< ", ";
498 }
499 }
500
501 o << " ]";
502 return o;
503 }
504
505 }
506 #endif