src/math/Vector3.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @file Vector3.hpp
 * @author Teng Lin
 * @date 09/14/2004
 * @version 1.0
 */
 
#ifndef MATH_VECTOR3_HPP
#define MATH_VECTOR3_HPP

#include <cassert>
#include <cmath>

#include "Vector.hpp"

namespace OpenMD {
  
  /**
   * @class Vector3 Vector3.hpp "math/Vector3.hpp"
   * @brief 
   */
  
  template<typename Real>
  class Vector3 : public Vector<Real, 3>{
  public:
    typedef Real ElemType;
    typedef Real* ElemPoinerType;
    Vector3() : Vector<Real, 3>(){}
    
    /** Constructs and initializes a Vector3 from x, y, z coordinates */
    inline Vector3( Real x, Real y, Real z) {
      this->data_[0] = x;
      this->data_[1] = y;
      this->data_[2] = z;
    }

    /** Constructs and initializes from an array*/
    inline Vector3(Real* array) : Vector<Real, 3>(array) {}
    
    inline Vector3(const Vector<Real, 3>& v) : Vector<Real, 3>(v) {}
    
    inline Vector3<Real>& operator = (const Vector<Real, 3>& v) {
      if (this == &v) { return *this; }
      Vector<Real, 3>::operator=(v);
      return *this;
    }
    
    /**
     * Returns reference of the first element of Vector3.
     * @return reference of the first element of Vector3
     */
    inline Real& x() {  return this->data_[0];}
    
    /**
     * Returns the first element of Vector3.
     * @return  the first element of Vector3
     */
    inline Real x() const {  return this->data_[0];}
    
    /**
     * Returns reference of the second element of Vector3.
     * @return reference of the second element of Vector3
     */
    inline Real& y() {  return this->data_[1];}
    
    /**
     * Returns  the second element of Vector3.
     * @return c the second element of Vector3
     */
    inline Real y() const {  return this->data_[1];}
    
    /**
     * Returns reference of the third element of Vector3.
     * @return reference of the third element of Vector3
     */
    inline Real& z() {  return this->data_[2];}
    
    /**
     * Returns  the third element of Vector3.
     * @return f the third element of Vector3
     */
    inline Real z() const {  return this->data_[2];}
    
  };
  
  /**
   * Returns the cross product of two Vectors
   * @param v1 first vector
   * @param v2 second vector
   * @return the cross product  of v1 and v2
   */
  template<typename Real>
  inline Vector3<Real> cross( const Vector3<Real>& v1, const Vector3<Real>& v2 ) {
    Vector3<Real> result;
    
    result.x() = v1.y() * v2.z() - v1.z() * v2.y();
    result.y() = v1.z() * v2.x() - v1.x() * v2.z();
    result.z() = v1.x() * v2.y() - v1.y() * v2.x();
    
    return result;
  }


  /**
   * Returns the linear indexing for integer vectors. Compare to
   * Rapaport's VLinear
   *
   * @param p first vector
   * @param s second vector
   */
  template<typename Real>
  inline Real Vlinear( const Vector3<Real>& p, const Vector3<Real>& s ) {
    return (p.z() * s.y() + p.y()) * s.x() + p.x();
  }

  typedef Vector3<int> Vector3i;
  
  typedef Vector3<RealType> Vector3d;    

  const Vector3d V3Zero(0.0 , 0.0, 0.0);
  const Vector3d V3X( 1.0, 0.0, 0.0 ) ;
  const Vector3d V3Y( 0.0, 1.0, 0.0 ) ;
  const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ;
 
}

#endif
Revision:	1808
Committed:	Mon Oct 22 20:42:10 2012 UTC (12 years, 6 months ago) by gezelter
File size:	5347 byte(s)
Log Message:	A bug fix in the electric field for the new electrostatic code. Also comment fixes for Doxygen
#	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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
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	/**
44	* @file Vector3.hpp
45	* @author Teng Lin
46	* @date 09/14/2004
47	* @version 1.0
48	*/
49
50	#ifndef MATH_VECTOR3_HPP
51	#define MATH_VECTOR3_HPP
52
53	#include <cassert>
54	#include <cmath>
55
56	#include "Vector.hpp"
57
58	namespace OpenMD {
59
60	/**
61	* @class Vector3 Vector3.hpp "math/Vector3.hpp"
62	* @brief
63	*/
64
65	template<typename Real>
66	class Vector3 : public Vector<Real, 3>{
67	public:
68	typedef Real ElemType;
69	typedef Real* ElemPoinerType;
70	Vector3() : Vector<Real, 3>(){}
71
72	/** Constructs and initializes a Vector3 from x, y, z coordinates */
73	inline Vector3( Real x, Real y, Real z) {
74	this->data_[0] = x;
75	this->data_[1] = y;
76	this->data_[2] = z;
77	}
78
79	/** Constructs and initializes from an array*/
80	inline Vector3(Real* array) : Vector<Real, 3>(array) {}
81
82	inline Vector3(const Vector<Real, 3>& v) : Vector<Real, 3>(v) {}
83
84	inline Vector3<Real>& operator = (const Vector<Real, 3>& v) {
85	if (this == &v) { return *this; }
86	Vector<Real, 3>::operator=(v);
87	return *this;
88	}
89
90	/**
91	* Returns reference of the first element of Vector3.
92	* @return reference of the first element of Vector3
93	*/
94	inline Real& x() { return this->data_[0];}
95
96	/**
97	* Returns the first element of Vector3.
98	* @return the first element of Vector3
99	*/
100	inline Real x() const { return this->data_[0];}
101
102	/**
103	* Returns reference of the second element of Vector3.
104	* @return reference of the second element of Vector3
105	*/
106	inline Real& y() { return this->data_[1];}
107
108	/**
109	* Returns the second element of Vector3.
110	* @return c the second element of Vector3
111	*/
112	inline Real y() const { return this->data_[1];}
113
114	/**
115	* Returns reference of the third element of Vector3.
116	* @return reference of the third element of Vector3
117	*/
118	inline Real& z() { return this->data_[2];}
119
120	/**
121	* Returns the third element of Vector3.
122	* @return f the third element of Vector3
123	*/
124	inline Real z() const { return this->data_[2];}
125
126	};
127
128	/**
129	* Returns the cross product of two Vectors
130	* @param v1 first vector
131	* @param v2 second vector
132	* @return the cross product of v1 and v2
133	*/
134	template<typename Real>
135	inline Vector3<Real> cross( const Vector3<Real>& v1, const Vector3<Real>& v2 ) {
136	Vector3<Real> result;
137
138	result.x() = v1.y() * v2.z() - v1.z() * v2.y();
139	result.y() = v1.z() * v2.x() - v1.x() * v2.z();
140	result.z() = v1.x() * v2.y() - v1.y() * v2.x();
141
142	return result;
143	}
144
145
146	/**
147	* Returns the linear indexing for integer vectors. Compare to
148	* Rapaport's VLinear
149	*
150	* @param p first vector
151	* @param s second vector
152	*/
153	template<typename Real>
154	inline Real Vlinear( const Vector3<Real>& p, const Vector3<Real>& s ) {
155	return (p.z() * s.y() + p.y()) * s.x() + p.x();
156	}
157
158	typedef Vector3<int> Vector3i;
159
160	typedef Vector3<RealType> Vector3d;
161
162	const Vector3d V3Zero(0.0 , 0.0, 0.0);
163	const Vector3d V3X( 1.0, 0.0, 0.0 ) ;
164	const Vector3d V3Y( 0.0, 1.0, 0.0 ) ;
165	const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ;
166
167	}
168
169	#endif