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Comparing trunk/src/math/Vector.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 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 106 | Line 107 | namespace oopse {
107		return *this;
108		}
109
110	<	template<typename T>
111	<	inline Vector(const T& s){
110	>	// template<typename T>
111	>	// inline Vector(const T& s){
112	>	inline Vector(const Real& s) {
113		for (unsigned int i = 0; i < Dim; i++)
114	<	this->data_[i] = s;
114	>	this->data_[i] = s;
115		}
116
117		/** Constructs and initializes a Vector from an array */
#	Line 270 | Line 272 | namespace oopse {
272		}
273
274		/**
275	+	* Sets the elements of this vector to the multiplication of
276	+	* elements of two other vectors.  Not to be confused with scalar
277	+	* multiplication (mul) or dot products.
278	+	*
279	+	* (*this.data_[i] =  v1.data_[i] * v2.data_[i]).
280	+	* @param v1 the first vector
281	+	* @param v2 the second vector
282	+	*/
283	+	inline void Vmul( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
284	+	for (unsigned int i = 0; i < Dim; i++)
285	+	this->data_[i] = v1.data_[i] * v2.data_[i];
286	+	}
287	+
288	+	/* replaces the elements with the absolute values of those elements */
289	+	inline Vector<Real, Dim>& abs() {
290	+	for (unsigned int i = 0; i < Dim; i++) {
291	+	this->data_[i] = std::abs(this->data_[i]);
292	+	}
293	+	return *this;
294	+	}
295	+
296	+	/* returns the maximum value in this vector */
297	+	inline Real max() {
298	+	Real val = this->data_[0];
299	+	for (unsigned int i = 0; i < Dim; i++) {
300	+	if (this->data_[i] > val) val = this->data_[i];
301	+	}
302	+	return val;
303	+	}
304	+
305	+	/**
306		* Sets the value of this vector to the scalar division of itself  (*this /= s ).
307		* @param s the scalar value
308		*/
#	Line 288 | Line 321 | namespace oopse {
321		this->data_[i] = v1.data_[i] / s;
322		}
323
324	+	/**
325	+	* Sets the elements of this vector to the division of
326	+	* elements of two other vectors.  Not to be confused with scalar
327	+	* division (div)
328	+	*
329	+	* (*this.data_[i] =  v1.data_[i] / v2.data_[i]).
330	+	* @param v1 the first vector
331	+	* @param v2 the second vector
332	+	*/
333	+	inline void Vdiv( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
334	+	for (unsigned int i = 0; i < Dim; i++)
335	+	this->data_[i] = v1.data_[i] / v2.data_[i];
336	+	}
337	+
338	+
339		/** @see #add */
340		inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
341		add(v1);
#	Line 313 | Line 361 | namespace oopse {
361		}
362
363		/**
364	+	* Returns the sum of all elements of this vector.
365	+	* @return the sum of all elements of this vector
366	+	*/
367	+	inline Real sum() {
368	+	Real tmp;
369	+	tmp = 0;
370	+	for (unsigned int i = 0; i < Dim; i++)
371	+	tmp += this->data_[i];
372	+	return tmp;
373	+	}
374	+
375	+	/**
376	+	* Returns the product of all elements of this vector.
377	+	* @return the product of all elements of this vector
378	+	*/
379	+	inline Real componentProduct() {
380	+	Real tmp;
381	+	tmp = 1;
382	+	for (unsigned int i = 0; i < Dim; i++)
383	+	tmp *= this->data_[i];
384	+	return tmp;
385	+	}
386	+
387	+	/**
388		* Returns the length of this vector.
389		* @return the length of this vector
390		*/
#	Line 334 | Line 406 | namespace oopse {
406
407		len = length();
408
409	<	//if (len < oopse:epsilon)
409	>	//if (len < OpenMD::NumericConstant::epsilon)
410		//  throw();
411
412		*this /= len;
#	Line 345 | Line 417 | namespace oopse {
417		* @return true if this vector is normalized, otherwise return false
418		*/
419		inline bool isNormalized() {
420	<	return equal(lengthSquare(), 1.0);
420	>	return equal(lengthSquare(), (RealType)1);
421		}
422	<
422	>
423	>	unsigned int size() {return Dim;}
424		protected:
425		Real data_[Dim];
426
#	Line 444 | Line 517 | namespace oopse {
517		return tmp;
518		}
519
520	+
521	+
522	+
523		/**
524	+	* Returns the wide dot product of three Vectors.  Compare with
525	+	* Rapaport's VWDot function.
526	+	*
527	+	* @param v1 first vector
528	+	* @param v2 second vector
529	+	* @param v3 third vector
530	+	* @return the wide dot product of v1, v2, and v3.
531	+	*/
532	+	template<typename Real, unsigned int Dim>
533	+	inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2, const Vector<Real, Dim>& v3 ) {
534	+	Real tmp;
535	+	tmp = 0;
536	+
537	+	for (unsigned int i = 0; i < Dim; i++)
538	+	tmp += v1[i] * v2[i] * v3[i];
539	+
540	+	return tmp;
541	+	}
542	+
543	+
544	+	/**
545		* Returns the distance between  two Vectors
546		* @param v1 first vector
547		* @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.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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