src/math/Vector.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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
/**
 * @file Vector.hpp
 * @author Teng Lin
 * @date 09/14/2004
 * @version 1.0
 */
 
#ifndef MATH_VECTOR_HPP
#define MATH_VECTOR_HPP

#include <cassert>
#include <cmath>
#include <iostream>
#include <math.h>
#include "config.h"
namespace OpenMD {

  static const RealType epsilon = 0.000001;

  template<typename T>
  inline bool equal(T e1, T e2) {
    return e1 == e2;
  }

  //template<>
  //inline bool equal(float e1, float e2) {
  //  return fabs(e1 - e2) < epsilon;
  //}

  template<>
  inline bool equal(RealType e1, RealType e2) {
    return fabs(e1 - e2) < epsilon;
  }

    
  /**
   * @class Vector Vector.hpp "math/Vector.hpp"
   * @brief Fix length vector class
   */
  template<typename Real, unsigned int Dim>
  class Vector{
  public:

    typedef Real ElemType;
    typedef Real* ElemPoinerType;

    /** default constructor */
    inline Vector(){
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = 0;
    }

    /** Constructs and initializes a Vector from a vector */
    inline Vector(const Vector<Real, Dim>& v) {
      *this  = v;
    }

    /** copy assignment operator */
    inline Vector<Real, Dim>& operator=(const Vector<Real, Dim>& v) {
      if (this == &v)
        return *this;
                
      for (unsigned int i = 0; i < Dim; i++)            
        this->data_[i] = v[i];
                
      return *this;
    }

    template<typename T>
    inline Vector(const T& s){
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = s;
    }
            
    /** Constructs and initializes a Vector from an array */            
    inline Vector( Real* v) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = v[i];
    }

    /** 
     * Returns reference of ith element.
     * @return reference of ith element
     * @param i index
     */
    inline Real& operator[](unsigned int  i) {
      assert( i < Dim);
      return this->data_[i];
    }

    /** 
     * Returns reference of ith element.
     * @return reference of ith element
     * @param i index
     */
    inline Real& operator()(unsigned int  i) {
      assert( i < Dim);
      return this->data_[i];
    }

    /** 
     * Returns constant reference of ith element.
     * @return reference of ith element
     * @param i index
     */
    inline  const Real& operator[](unsigned int i) const {
      assert( i < Dim);
      return this->data_[i];
    }

    /** 
     * Returns constant reference of ith element.
     * @return reference of ith element
     * @param i index
     */
    inline  const Real& operator()(unsigned int i) const {
      assert( i < Dim);
      return this->data_[i];
    }

    /** Copy the internal data to an array*/
    void getArray(Real* array) {
      for (unsigned int i = 0; i < Dim; i ++) {
        array[i] = this->data_[i];
      }                
    }

    /** Returns the pointer of internal array */
    Real* getArrayPointer() {
      return this->data_;
    }
            
    /**
     * Tests if this vetor is equal to other vector
     * @return true if equal, otherwise return false
     * @param v vector to be compared
     */
    inline bool operator ==(const Vector<Real, Dim>& v) {

      for (unsigned int i = 0; i < Dim; i ++) {
        if (!equal(this->data_[i], v[i])) {
          return false;
        }
      }
                
      return true;
    }

    /**
     * Tests if this vetor is not equal to other vector
     * @return true if equal, otherwise return false
     * @param v vector to be compared
     */
    inline bool operator !=(const Vector<Real, Dim>& v) {
      return !(*this == v);
    }
             
    /** Negates the value of this vector in place. */           
    inline void negate() {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = -this->data_[i];
    }

    /**
     * Sets the value of this vector to the negation of vector v1.
     * @param v1 the source vector
     */
    inline void negate(const Vector<Real, Dim>& v1) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = -v1.data_[i];

    }
            
    /**
     * Sets the value of this vector to the sum of itself and v1 (*this += v1).
     * @param v1 the other vector
     */
    inline void add( const Vector<Real, Dim>& v1 ) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] += v1.data_[i];
    }

    /**
     * Sets the value of this vector to the sum of v1 and v2 (*this = v1 + v2).
     * @param v1 the first vector
     * @param v2 the second vector
     */
    inline void add( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = v1.data_[i] + v2.data_[i];
    }

    /**
     * Sets the value of this vector to the difference  of itself and v1 (*this -= v1).
     * @param v1 the other vector
     */
    inline void sub( const Vector<Real, Dim>& v1 ) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] -= v1.data_[i];
    }

    /**
     * Sets the value of this vector to the difference of vector v1 and v2 (*this = v1 - v2).
     * @param v1 the first vector
     * @param v2 the second vector
     */
    inline void sub( const Vector<Real, Dim>& v1, const Vector  &v2 ){
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = v1.data_[i] - v2.data_[i];
    }

    /**
     * Sets the value of this vector to the scalar multiplication of itself (*this *= s).
     * @param s the scalar value
     */
    inline void mul( Real s ) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] *= s;
    }

    /**
     * Sets the value of this vector to the scalar multiplication of vector v1  
     * (*this = s * v1).
     * @param v1 the vector            
     * @param s the scalar value
     */
    inline void mul( const Vector<Real, Dim>& v1, Real s) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = s * v1.data_[i];
    }

    /**
     * Sets the elements of this vector to the multiplication of
     * elements of two other vectors.  Not to be confused with scalar
     * multiplication (mul) or dot products.
     *
     * (*this.data_[i] =  v1.data_[i] * v2.data_[i]).
     * @param v1 the first vector            
     * @param v2 the second vector
     */
    inline void Vmul( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = v1.data_[i] * v2.data_[i];
    }

    /**
     * Sets the value of this vector to the scalar division of itself  (*this /= s ).
     * @param s the scalar value
     */             
    inline void div( Real s) {
      for (unsigned int i = 0; i < Dim; i++)            
        this->data_[i] /= s;
    }

    /**
     * Sets the value of this vector to the scalar division of vector v1  (*this = v1 / s ).
     * @param v1 the source vector
     * @param s the scalar value
     */                         
    inline void div( const Vector<Real, Dim>& v1, Real s ) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = v1.data_[i] / s;
    }

    /**
     * Sets the elements of this vector to the division of
     * elements of two other vectors.  Not to be confused with scalar
     * division (div)
     *
     * (*this.data_[i] =  v1.data_[i] / v2.data_[i]).
     * @param v1 the first vector            
     * @param v2 the second vector
     */
    inline void Vdiv( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
      for (unsigned int i = 0; i < Dim; i++)
        this->data_[i] = v1.data_[i] / v2.data_[i];
    }


    /** @see #add */
    inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
      add(v1);
      return *this;
    }

    /** @see #sub */
    inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
      sub(v1);
      return *this;
    }

    /** @see #mul */
    inline Vector<Real, Dim>& operator *=( Real s) {
      mul(s);
      return *this;
    }

    /** @see #div */
    inline Vector<Real, Dim>& operator /=( Real s ) {
      div(s);
      return *this;
    }

    /**
     * Returns the sum of all elements of this vector.
     * @return the sum of all elements of this vector
     */
    inline Real sum() {
      Real tmp;
      tmp = 0;
      for (unsigned int i = 0; i < Dim; i++)
        tmp += this->data_[i];
      return tmp;  
    }

    /**
     * Returns the product of all elements of this vector.
     * @return the product of all elements of this vector
     */
    inline Real componentProduct() {
      Real tmp;
      tmp = 1;
      for (unsigned int i = 0; i < Dim; i++)
        tmp *= this->data_[i];
      return tmp;  
    }
            
    /**
     * Returns the length of this vector.
     * @return the length of this vector
     */
    inline Real length() {
      return sqrt(lengthSquare());  
    }
            
    /**
     * Returns the squared length of this vector.
     * @return the squared length of this vector
     */
    inline Real lengthSquare() {
      return dot(*this, *this);
    }
            
    /** Normalizes this vector in place */
    inline void normalize() {
      Real len;

      len = length();
                
      //if (len < OpenMD::NumericConstant::epsilon)
      //  throw();
                
      *this /= len;
    }

    /**
     * Tests if this vector is normalized
     * @return true if this vector is normalized, otherwise return false
     */
    inline bool isNormalized() {
      return equal(lengthSquare(), (RealType)1);
    }           

    unsigned int size() {return Dim;}
  protected:
    Real data_[Dim];
        
  };

  /** unary minus*/
  template<typename Real, unsigned int Dim>    
  inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
    Vector<Real, Dim> tmp(v1);
    tmp.negate();
    return tmp;
  }

  /**
   * Return the sum of two vectors  (v1 - v2). 
   * @return the sum of two vectors
   * @param v1 the first vector
   * @param v2 the second vector
   */   
  template<typename Real, unsigned int Dim>    
  inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
    Vector<Real, Dim> result;
        
    result.add(v1, v2);
    return result;        
  }

  /**
   * Return the difference of two vectors  (v1 - v2). 
   * @return the difference of two vectors
   * @param v1 the first vector
   * @param v2 the second vector
   */  
  template<typename Real, unsigned int Dim>    
  Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
    Vector<Real, Dim> result;
    result.sub(v1, v2);
    return result;        
  }
    
  /**
   * Returns the vaule of scalar multiplication of this vector v1 (v1 * r). 
   * @return  the vaule of scalar multiplication of this vector
   * @param v1 the source vector
   * @param s the scalar value
   */ 
  template<typename Real, unsigned int Dim>                 
  Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, Real s) {       
    Vector<Real, Dim> result;
    result.mul(v1,s);
    return result;           
  }
    
  /**
   * Returns the vaule of scalar multiplication of this vector v1 (v1 * r). 
   * @return  the vaule of scalar multiplication of this vector
   * @param s the scalar value
   * @param v1 the source vector
   */  
  template<typename Real, unsigned int Dim>
  Vector<Real, Dim> operator * ( Real s, const Vector<Real, Dim>& v1 ) {
    Vector<Real, Dim> result;
    result.mul(v1, s);
    return result;           
  }

  /**
   * Returns the  value of division of a vector by a scalar. 
   * @return  the vaule of scalar division of this vector
   * @param v1 the source vector
   * @param s the scalar value
   */
  template<typename Real, unsigned int Dim>    
  Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, Real s) {       
    Vector<Real, Dim> result;
    result.div( v1,s);
    return result;           
  }
    
  /**
   * Returns the dot product of two Vectors
   * @param v1 first vector
   * @param v2 second vector
   * @return the dot product of v1 and v2
   */
  template<typename Real, unsigned int Dim>    
  inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
    Real tmp;
    tmp = 0;

    for (unsigned int i = 0; i < Dim; i++)
      tmp += v1[i] * v2[i];

    return tmp;
  }


  /**
   * Returns the wide dot product of three Vectors.  Compare with
   * Rapaport's VWDot function.
   *
   * @param v1 first vector
   * @param v2 second vector
   * @param v3 third vector
   * @return the wide dot product of v1, v2, and v3.
   */
  template<typename Real, unsigned int Dim>    
  inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2, const Vector<Real, Dim>& v3 ) {
    Real tmp;
    tmp = 0;

    for (unsigned int i = 0; i < Dim; i++)
      tmp += v1[i] * v2[i] * v3[i];

    return tmp;
  }


  /**
   * Returns the distance between  two Vectors
   * @param v1 first vector
   * @param v2 second vector
   * @return the distance between v1 and v2
   */   
  template<typename Real, unsigned int Dim>    
  inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
    Vector<Real, Dim> tempVector = v1 - v2;
    return tempVector.length();
  }

  /**
   * Returns the squared distance between  two Vectors
   * @param v1 first vector
   * @param v2 second vector
   * @return the squared distance between v1 and v2
   */
  template<typename Real, unsigned int Dim>
  inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
    Vector<Real, Dim> tempVector = v1 - v2;
    return tempVector.lengthSquare();
  }

  /**
   * Write to an output stream
   */
  template<typename Real, unsigned int Dim>
  std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v) {

    o << "[ ";
        
    for (unsigned int i = 0 ; i< Dim; i++) {
      o << v[i];

      if (i  != Dim -1) {
        o<< ", ";
      }
    }

    o << " ]";
    return o;        
  }
    
}
#endif
Revision:	1615
Committed:	Fri Aug 26 17:55:44 2011 UTC (13 years, 8 months ago) by gezelter
File size:	16009 byte(s)
Log Message:	Added Momentum correlation function, imported changes from Vector from development branch, updated comments in some integrators
#	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] Vardeman & Gezelter, in progress (2009).
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 OpenMD {
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 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	/**
288	* Sets the value of this vector to the scalar division of itself (*this /= s ).
289	* @param s the scalar value
290	*/
291	inline void div( Real s) {
292	for (unsigned int i = 0; i < Dim; i++)
293	this->data_[i] /= s;
294	}
295
296	/**
297	* Sets the value of this vector to the scalar division of vector v1 (*this = v1 / s ).
298	* @param v1 the source vector
299	* @param s the scalar value
300	*/
301	inline void div( const Vector<Real, Dim>& v1, Real s ) {
302	for (unsigned int i = 0; i < Dim; i++)
303	this->data_[i] = v1.data_[i] / s;
304	}
305
306	/**
307	* Sets the elements of this vector to the division of
308	* elements of two other vectors. Not to be confused with scalar
309	* division (div)
310	*
311	* (*this.data_[i] = v1.data_[i] / v2.data_[i]).
312	* @param v1 the first vector
313	* @param v2 the second vector
314	*/
315	inline void Vdiv( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
316	for (unsigned int i = 0; i < Dim; i++)
317	this->data_[i] = v1.data_[i] / v2.data_[i];
318	}
319
320
321	/** @see #add */
322	inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
323	add(v1);
324	return *this;
325	}
326
327	/** @see #sub */
328	inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
329	sub(v1);
330	return *this;
331	}
332
333	/** @see #mul */
334	inline Vector<Real, Dim>& operator *=( Real s) {
335	mul(s);
336	return *this;
337	}
338
339	/** @see #div */
340	inline Vector<Real, Dim>& operator /=( Real s ) {
341	div(s);
342	return *this;
343	}
344
345	/**
346	* Returns the sum of all elements of this vector.
347	* @return the sum of all elements of this vector
348	*/
349	inline Real sum() {
350	Real tmp;
351	tmp = 0;
352	for (unsigned int i = 0; i < Dim; i++)
353	tmp += this->data_[i];
354	return tmp;
355	}
356
357	/**
358	* Returns the product of all elements of this vector.
359	* @return the product of all elements of this vector
360	*/
361	inline Real componentProduct() {
362	Real tmp;
363	tmp = 1;
364	for (unsigned int i = 0; i < Dim; i++)
365	tmp *= this->data_[i];
366	return tmp;
367	}
368
369	/**
370	* Returns the length of this vector.
371	* @return the length of this vector
372	*/
373	inline Real length() {
374	return sqrt(lengthSquare());
375	}
376
377	/**
378	* Returns the squared length of this vector.
379	* @return the squared length of this vector
380	*/
381	inline Real lengthSquare() {
382	return dot(this, this);
383	}
384
385	/** Normalizes this vector in place */
386	inline void normalize() {
387	Real len;
388
389	len = length();
390
391	//if (len < OpenMD::NumericConstant::epsilon)
392	// throw();
393
394	*this /= len;
395	}
396
397	/**
398	* Tests if this vector is normalized
399	* @return true if this vector is normalized, otherwise return false
400	*/
401	inline bool isNormalized() {
402	return equal(lengthSquare(), (RealType)1);
403	}
404
405	unsigned int size() {return Dim;}
406	protected:
407	Real data_[Dim];
408
409	};
410
411	/** unary minus*/
412	template<typename Real, unsigned int Dim>
413	inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
414	Vector<Real, Dim> tmp(v1);
415	tmp.negate();
416	return tmp;
417	}
418
419	/**
420	* Return the sum of two vectors (v1 - v2).
421	* @return the sum of two vectors
422	* @param v1 the first vector
423	* @param v2 the second vector
424	*/
425	template<typename Real, unsigned int Dim>
426	inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
427	Vector<Real, Dim> result;
428
429	result.add(v1, v2);
430	return result;
431	}
432
433	/**
434	* Return the difference of two vectors (v1 - v2).
435	* @return the difference of two vectors
436	* @param v1 the first vector
437	* @param v2 the second vector
438	*/
439	template<typename Real, unsigned int Dim>
440	Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
441	Vector<Real, Dim> result;
442	result.sub(v1, v2);
443	return result;
444	}
445
446	/**
447	* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
448	* @return the vaule of scalar multiplication of this vector
449	* @param v1 the source vector
450	* @param s the scalar value
451	*/
452	template<typename Real, unsigned int Dim>
453	Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, Real s) {
454	Vector<Real, Dim> result;
455	result.mul(v1,s);
456	return result;
457	}
458
459	/**
460	* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
461	* @return the vaule of scalar multiplication of this vector
462	* @param s the scalar value
463	* @param v1 the source vector
464	*/
465	template<typename Real, unsigned int Dim>
466	Vector<Real, Dim> operator * ( Real s, const Vector<Real, Dim>& v1 ) {
467	Vector<Real, Dim> result;
468	result.mul(v1, s);
469	return result;
470	}
471
472	/**
473	* Returns the value of division of a vector by a scalar.
474	* @return the vaule of scalar division of this vector
475	* @param v1 the source vector
476	* @param s the scalar value
477	*/
478	template<typename Real, unsigned int Dim>
479	Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, Real s) {
480	Vector<Real, Dim> result;
481	result.div( v1,s);
482	return result;
483	}
484
485	/**
486	* Returns the dot product of two Vectors
487	* @param v1 first vector
488	* @param v2 second vector
489	* @return the dot product of v1 and v2
490	*/
491	template<typename Real, unsigned int Dim>
492	inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
493	Real tmp;
494	tmp = 0;
495
496	for (unsigned int i = 0; i < Dim; i++)
497	tmp += v1[i] * v2[i];
498
499	return tmp;
500	}
501
502
503
504
505	/**
506	* Returns the wide dot product of three Vectors. Compare with
507	* Rapaport's VWDot function.
508	*
509	* @param v1 first vector
510	* @param v2 second vector
511	* @param v3 third vector
512	* @return the wide dot product of v1, v2, and v3.
513	*/
514	template<typename Real, unsigned int Dim>
515	inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2, const Vector<Real, Dim>& v3 ) {
516	Real tmp;
517	tmp = 0;
518
519	for (unsigned int i = 0; i < Dim; i++)
520	tmp += v1[i] * v2[i] * v3[i];
521
522	return tmp;
523	}
524
525
526	/**
527	* Returns the distance between two Vectors
528	* @param v1 first vector
529	* @param v2 second vector
530	* @return the distance between v1 and v2
531	*/
532	template<typename Real, unsigned int Dim>
533	inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
534	Vector<Real, Dim> tempVector = v1 - v2;
535	return tempVector.length();
536	}
537
538	/**
539	* Returns the squared distance between two Vectors
540	* @param v1 first vector
541	* @param v2 second vector
542	* @return the squared distance between v1 and v2
543	*/
544	template<typename Real, unsigned int Dim>
545	inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
546	Vector<Real, Dim> tempVector = v1 - v2;
547	return tempVector.lengthSquare();
548	}
549
550	/**
551	* Write to an output stream
552	*/
553	template<typename Real, unsigned int Dim>
554	std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v) {
555
556	o << "[ ";
557
558	for (unsigned int i = 0 ; i< Dim; i++) {
559	o << v[i];
560
561	if (i != Dim -1) {
562	o<< ", ";
563	}
564	}
565
566	o << " ]";
567	return o;
568	}
569
570	}
571	#endif