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root/OpenMD/trunk/src/math/Vector.hpp

Comparing trunk/src/math/Vector.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 36 | Line 36
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]  Vardeman & Gezelter, in progress (2009).
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 72 | Line 73 | namespace OpenMD {
73		inline bool equal(RealType e1, RealType e2) {
74		return fabs(e1 - e2) < epsilon;
75		}
75	–
76
77		/**
78		* @class Vector Vector.hpp "math/Vector.hpp"
#	Line 107 | Line 107 | namespace OpenMD {
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 268 | Line 269 | namespace OpenMD {
269		inline void mul( const Vector<Real, Dim>& v1, Real s) {
270		for (unsigned int i = 0; i < Dim; i++)
271		this->data_[i] = s * v1.data_[i];
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
#	Line 289 | Line 321 | namespace OpenMD {
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 324 | Line 371 | namespace OpenMD {
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.
#	Line 458 | Line 517 | namespace OpenMD {
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 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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