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root/OpenMD/branches/development/src/math/Vector.hpp

Comparing:
trunk/src/math/Vector.hpp (file contents), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/math/Vector.hpp (file contents), Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC

#	Line 6 | Line 6
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
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
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.
#	Line 37 | Line 28
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
43		/**
#	Line 53 | Line 54
54		#include <cmath>
55		#include <iostream>
56		#include <math.h>
57	<	namespace oopse {
57	>	#include "config.h"
58	>	namespace OpenMD {
59
60	<	static const double epsilon = 0.000001;
60	>	static const RealType epsilon = 0.000001;
61
62		template<typename T>
63		inline bool equal(T e1, T e2) {
64		return e1 == e2;
65		}
66
67	<	template<>
68	<	inline bool equal(float e1, float e2) {
69	<	return fabs(e1 - e2) < epsilon;
70	<	}
67	>	//template<>
68	>	//inline bool equal(float e1, float e2) {
69	>	//  return fabs(e1 - e2) < epsilon;
70	>	//}
71
72		template<>
73	<	inline bool equal(double e1, double e2) {
73	>	inline bool equal(RealType e1, RealType e2) {
74		return fabs(e1 - e2) < epsilon;
75		}
74	–
76
77		/**
78		* @class Vector Vector.hpp "math/Vector.hpp"
#	Line 270 | Line 271 | namespace oopse {
271		}
272
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	+	/* replaces the elements with the absolute values of those elements */
288	+	inline Vector<Real, Dim>& abs() {
289	+	for (unsigned int i = 0; i < Dim; i++) {
290	+	this->data_[i] = std::abs(this->data_[i]);
291	+	}
292	+	return *this;
293	+	}
294	+
295	+	/* returns the maximum value in this vector */
296	+	inline Real max() {
297	+	Real val = this->data_[0];
298	+	for (unsigned int i = 0; i < Dim; i++) {
299	+	if (this->data_[i] > val) val = this->data_[i];
300	+	}
301	+	return val;
302	+	}
303	+
304	+	/**
305		* Sets the value of this vector to the scalar division of itself  (*this /= s ).
306		* @param s the scalar value
307		*/
#	Line 286 | Line 318 | namespace oopse {
318		inline void div( const Vector<Real, Dim>& v1, Real s ) {
319		for (unsigned int i = 0; i < Dim; i++)
320		this->data_[i] = v1.data_[i] / s;
321	+	}
322	+
323	+	/**
324	+	* Sets the elements of this vector to the division of
325	+	* elements of two other vectors.  Not to be confused with scalar
326	+	* division (div)
327	+	*
328	+	* (*this.data_[i] =  v1.data_[i] / v2.data_[i]).
329	+	* @param v1 the first vector
330	+	* @param v2 the second vector
331	+	*/
332	+	inline void Vdiv( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
333	+	for (unsigned int i = 0; i < Dim; i++)
334	+	this->data_[i] = v1.data_[i] / v2.data_[i];
335		}
336
337	+
338		/** @see #add */
339		inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
340		add(v1);
#	Line 313 | Line 360 | namespace oopse {
360		}
361
362		/**
363	+	* Returns the sum of all elements of this vector.
364	+	* @return the sum of all elements of this vector
365	+	*/
366	+	inline Real sum() {
367	+	Real tmp;
368	+	tmp = 0;
369	+	for (unsigned int i = 0; i < Dim; i++)
370	+	tmp += this->data_[i];
371	+	return tmp;
372	+	}
373	+
374	+	/**
375	+	* Returns the product of all elements of this vector.
376	+	* @return the product of all elements of this vector
377	+	*/
378	+	inline Real componentProduct() {
379	+	Real tmp;
380	+	tmp = 1;
381	+	for (unsigned int i = 0; i < Dim; i++)
382	+	tmp *= this->data_[i];
383	+	return tmp;
384	+	}
385	+
386	+	/**
387		* Returns the length of this vector.
388		* @return the length of this vector
389		*/
#	Line 334 | Line 405 | namespace oopse {
405
406		len = length();
407
408	<	//if (len < oopse:epsilon)
408	>	//if (len < OpenMD::NumericConstant::epsilon)
409		//  throw();
410
411		*this /= len;
#	Line 345 | Line 416 | namespace oopse {
416		* @return true if this vector is normalized, otherwise return false
417		*/
418		inline bool isNormalized() {
419	<	return equal(lengthSquare(), 1.0);
419	>	return equal(lengthSquare(), (RealType)1);
420		}
421	<
421	>
422	>	unsigned int size() {return Dim;}
423		protected:
424		Real data_[Dim];
425
#	Line 444 | Line 516 | namespace oopse {
516		return tmp;
517		}
518
519	+
520	+
521	+
522		/**
523	+	* Returns the wide dot product of three Vectors.  Compare with
524	+	* Rapaport's VWDot function.
525	+	*
526	+	* @param v1 first vector
527	+	* @param v2 second vector
528	+	* @param v3 third vector
529	+	* @return the wide dot product of v1, v2, and v3.
530	+	*/
531	+	template<typename Real, unsigned int Dim>
532	+	inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2, const Vector<Real, Dim>& v3 ) {
533	+	Real tmp;
534	+	tmp = 0;
535	+
536	+	for (unsigned int i = 0; i < Dim; i++)
537	+	tmp += v1[i] * v2[i] * v3[i];
538	+
539	+	return tmp;
540	+	}
541	+
542	+
543	+	/**
544		* Returns the distance between  two Vectors
545		* @param v1 first vector
546		* @param v2 second vector

Comparing:
trunk/src/math/Vector.hpp (property svn:keywords), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/math/Vector.hpp (property svn:keywords), Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC

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