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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @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:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 8 months ago) by gezelter
File size:	16075 byte(s)
Log Message:	updated copyright notices
#	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 Vector.hpp
45	* @author Teng Lin
46	* @date 09/14/2004
47	* @version 1.0
48	*/
49
50	#ifndef MATH_VECTOR_HPP
51	#define MATH_VECTOR_HPP
52
53	#include <cassert>
54	#include <cmath>
55	#include <iostream>
56	#include <math.h>
57	#include "config.h"
58	namespace OpenMD {
59
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	//}
71
72	template<>
73	inline bool equal(RealType e1, RealType e2) {
74	return fabs(e1 - e2) < epsilon;
75	}
76
77
78	/**
79	* @class Vector Vector.hpp "math/Vector.hpp"
80	* @brief Fix length vector class
81	*/
82	template<typename Real, unsigned int Dim>
83	class Vector{
84	public:
85
86	typedef Real ElemType;
87	typedef Real* ElemPoinerType;
88
89	/** default constructor */
90	inline Vector(){
91	for (unsigned int i = 0; i < Dim; i++)
92	this->data_[i] = 0;
93	}
94
95	/** Constructs and initializes a Vector from a vector */
96	inline Vector(const Vector<Real, Dim>& v) {
97	*this = v;
98	}
99
100	/** copy assignment operator */
101	inline Vector<Real, Dim>& operator=(const Vector<Real, Dim>& v) {
102	if (this == &v)
103	return *this;
104
105	for (unsigned int i = 0; i < Dim; i++)
106	this->data_[i] = v[i];
107
108	return *this;
109	}
110
111	template<typename T>
112	inline Vector(const T& s){
113	for (unsigned int i = 0; i < Dim; i++)
114	this->data_[i] = s;
115	}
116
117	/** Constructs and initializes a Vector from an array */
118	inline Vector( Real* v) {
119	for (unsigned int i = 0; i < Dim; i++)
120	this->data_[i] = v[i];
121	}
122
123	/**
124	* Returns reference of ith element.
125	* @return reference of ith element
126	* @param i index
127	*/
128	inline Real& operator[](unsigned int i) {
129	assert( i < Dim);
130	return this->data_[i];
131	}
132
133	/**
134	* Returns reference of ith element.
135	* @return reference of ith element
136	* @param i index
137	*/
138	inline Real& operator()(unsigned int i) {
139	assert( i < Dim);
140	return this->data_[i];
141	}
142
143	/**
144	* Returns constant reference of ith element.
145	* @return reference of ith element
146	* @param i index
147	*/
148	inline const Real& operator[](unsigned int i) const {
149	assert( i < Dim);
150	return this->data_[i];
151	}
152
153	/**
154	* Returns constant reference of ith element.
155	* @return reference of ith element
156	* @param i index
157	*/
158	inline const Real& operator()(unsigned int i) const {
159	assert( i < Dim);
160	return this->data_[i];
161	}
162
163	/** Copy the internal data to an array*/
164	void getArray(Real* array) {
165	for (unsigned int i = 0; i < Dim; i ++) {
166	array[i] = this->data_[i];
167	}
168	}
169
170	/** Returns the pointer of internal array */
171	Real* getArrayPointer() {
172	return this->data_;
173	}
174
175	/**
176	* Tests if this vetor is equal to other vector
177	* @return true if equal, otherwise return false
178	* @param v vector to be compared
179	*/
180	inline bool operator ==(const Vector<Real, Dim>& v) {
181
182	for (unsigned int i = 0; i < Dim; i ++) {
183	if (!equal(this->data_[i], v[i])) {
184	return false;
185	}
186	}
187
188	return true;
189	}
190
191	/**
192	* Tests if this vetor is not equal to other vector
193	* @return true if equal, otherwise return false
194	* @param v vector to be compared
195	*/
196	inline bool operator !=(const Vector<Real, Dim>& v) {
197	return !(*this == v);
198	}
199
200	/** Negates the value of this vector in place. */
201	inline void negate() {
202	for (unsigned int i = 0; i < Dim; i++)
203	this->data_[i] = -this->data_[i];
204	}
205
206	/**
207	* Sets the value of this vector to the negation of vector v1.
208	* @param v1 the source vector
209	*/
210	inline void negate(const Vector<Real, Dim>& v1) {
211	for (unsigned int i = 0; i < Dim; i++)
212	this->data_[i] = -v1.data_[i];
213
214	}
215
216	/**
217	* Sets the value of this vector to the sum of itself and v1 (*this += v1).
218	* @param v1 the other vector
219	*/
220	inline void add( const Vector<Real, Dim>& v1 ) {
221	for (unsigned int i = 0; i < Dim; i++)
222	this->data_[i] += v1.data_[i];
223	}
224
225	/**
226	* Sets the value of this vector to the sum of v1 and v2 (*this = v1 + v2).
227	* @param v1 the first vector
228	* @param v2 the second vector
229	*/
230	inline void add( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
231	for (unsigned int i = 0; i < Dim; i++)
232	this->data_[i] = v1.data_[i] + v2.data_[i];
233	}
234
235	/**
236	* Sets the value of this vector to the difference of itself and v1 (*this -= v1).
237	* @param v1 the other vector
238	*/
239	inline void sub( const Vector<Real, Dim>& v1 ) {
240	for (unsigned int i = 0; i < Dim; i++)
241	this->data_[i] -= v1.data_[i];
242	}
243
244	/**
245	* Sets the value of this vector to the difference of vector v1 and v2 (*this = v1 - v2).
246	* @param v1 the first vector
247	* @param v2 the second vector
248	*/
249	inline void sub( const Vector<Real, Dim>& v1, const Vector &v2 ){
250	for (unsigned int i = 0; i < Dim; i++)
251	this->data_[i] = v1.data_[i] - v2.data_[i];
252	}
253
254	/**
255	* Sets the value of this vector to the scalar multiplication of itself (this = s).
256	* @param s the scalar value
257	*/
258	inline void mul( Real s ) {
259	for (unsigned int i = 0; i < Dim; i++)
260	this->data_[i] *= s;
261	}
262
263	/**
264	* Sets the value of this vector to the scalar multiplication of vector v1
265	* (this = s v1).
266	* @param v1 the vector
267	* @param s the scalar value
268	*/
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	/**
289	* Sets the value of this vector to the scalar division of itself (*this /= s ).
290	* @param s the scalar value
291	*/
292	inline void div( Real s) {
293	for (unsigned int i = 0; i < Dim; i++)
294	this->data_[i] /= s;
295	}
296
297	/**
298	* Sets the value of this vector to the scalar division of vector v1 (*this = v1 / s ).
299	* @param v1 the source vector
300	* @param s the scalar value
301	*/
302	inline void div( const Vector<Real, Dim>& v1, Real s ) {
303	for (unsigned int i = 0; i < Dim; i++)
304	this->data_[i] = v1.data_[i] / s;
305	}
306
307	/**
308	* Sets the elements of this vector to the division of
309	* elements of two other vectors. Not to be confused with scalar
310	* division (div)
311	*
312	* (*this.data_[i] = v1.data_[i] / v2.data_[i]).
313	* @param v1 the first vector
314	* @param v2 the second vector
315	*/
316	inline void Vdiv( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
317	for (unsigned int i = 0; i < Dim; i++)
318	this->data_[i] = v1.data_[i] / v2.data_[i];
319	}
320
321
322	/** @see #add */
323	inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
324	add(v1);
325	return *this;
326	}
327
328	/** @see #sub */
329	inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
330	sub(v1);
331	return *this;
332	}
333
334	/** @see #mul */
335	inline Vector<Real, Dim>& operator *=( Real s) {
336	mul(s);
337	return *this;
338	}
339
340	/** @see #div */
341	inline Vector<Real, Dim>& operator /=( Real s ) {
342	div(s);
343	return *this;
344	}
345
346	/**
347	* Returns the sum of all elements of this vector.
348	* @return the sum of all elements of this vector
349	*/
350	inline Real sum() {
351	Real tmp;
352	tmp = 0;
353	for (unsigned int i = 0; i < Dim; i++)
354	tmp += this->data_[i];
355	return tmp;
356	}
357
358	/**
359	* Returns the product of all elements of this vector.
360	* @return the product of all elements of this vector
361	*/
362	inline Real componentProduct() {
363	Real tmp;
364	tmp = 1;
365	for (unsigned int i = 0; i < Dim; i++)
366	tmp *= this->data_[i];
367	return tmp;
368	}
369
370	/**
371	* Returns the length of this vector.
372	* @return the length of this vector
373	*/
374	inline Real length() {
375	return sqrt(lengthSquare());
376	}
377
378	/**
379	* Returns the squared length of this vector.
380	* @return the squared length of this vector
381	*/
382	inline Real lengthSquare() {
383	return dot(this, this);
384	}
385
386	/** Normalizes this vector in place */
387	inline void normalize() {
388	Real len;
389
390	len = length();
391
392	//if (len < OpenMD::NumericConstant::epsilon)
393	// throw();
394
395	*this /= len;
396	}
397
398	/**
399	* Tests if this vector is normalized
400	* @return true if this vector is normalized, otherwise return false
401	*/
402	inline bool isNormalized() {
403	return equal(lengthSquare(), (RealType)1);
404	}
405
406	unsigned int size() {return Dim;}
407	protected:
408	Real data_[Dim];
409
410	};
411
412	/** unary minus*/
413	template<typename Real, unsigned int Dim>
414	inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
415	Vector<Real, Dim> tmp(v1);
416	tmp.negate();
417	return tmp;
418	}
419
420	/**
421	* Return the sum of two vectors (v1 - v2).
422	* @return the sum of two vectors
423	* @param v1 the first vector
424	* @param v2 the second vector
425	*/
426	template<typename Real, unsigned int Dim>
427	inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
428	Vector<Real, Dim> result;
429
430	result.add(v1, v2);
431	return result;
432	}
433
434	/**
435	* Return the difference of two vectors (v1 - v2).
436	* @return the difference of two vectors
437	* @param v1 the first vector
438	* @param v2 the second vector
439	*/
440	template<typename Real, unsigned int Dim>
441	Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
442	Vector<Real, Dim> result;
443	result.sub(v1, v2);
444	return result;
445	}
446
447	/**
448	* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
449	* @return the vaule of scalar multiplication of this vector
450	* @param v1 the source vector
451	* @param s the scalar value
452	*/
453	template<typename Real, unsigned int Dim>
454	Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, Real s) {
455	Vector<Real, Dim> result;
456	result.mul(v1,s);
457	return result;
458	}
459
460	/**
461	* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
462	* @return the vaule of scalar multiplication of this vector
463	* @param s the scalar value
464	* @param v1 the source vector
465	*/
466	template<typename Real, unsigned int Dim>
467	Vector<Real, Dim> operator * ( Real s, const Vector<Real, Dim>& v1 ) {
468	Vector<Real, Dim> result;
469	result.mul(v1, s);
470	return result;
471	}
472
473	/**
474	* Returns the value of division of a vector by a scalar.
475	* @return the vaule of scalar division of this vector
476	* @param v1 the source vector
477	* @param s the scalar value
478	*/
479	template<typename Real, unsigned int Dim>
480	Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, Real s) {
481	Vector<Real, Dim> result;
482	result.div( v1,s);
483	return result;
484	}
485
486	/**
487	* Returns the dot product of two Vectors
488	* @param v1 first vector
489	* @param v2 second vector
490	* @return the dot product of v1 and v2
491	*/
492	template<typename Real, unsigned int Dim>
493	inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
494	Real tmp;
495	tmp = 0;
496
497	for (unsigned int i = 0; i < Dim; i++)
498	tmp += v1[i] * v2[i];
499
500	return tmp;
501	}
502
503
504
505
506	/**
507	* Returns the wide dot product of three Vectors. Compare with
508	* Rapaport's VWDot function.
509	*
510	* @param v1 first vector
511	* @param v2 second vector
512	* @param v3 third vector
513	* @return the wide dot product of v1, v2, and v3.
514	*/
515	template<typename Real, unsigned int Dim>
516	inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2, const Vector<Real, Dim>& v3 ) {
517	Real tmp;
518	tmp = 0;
519
520	for (unsigned int i = 0; i < Dim; i++)
521	tmp += v1[i] * v2[i] * v3[i];
522
523	return tmp;
524	}
525
526
527	/**
528	* Returns the distance between two Vectors
529	* @param v1 first vector
530	* @param v2 second vector
531	* @return the distance between v1 and v2
532	*/
533	template<typename Real, unsigned int Dim>
534	inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
535	Vector<Real, Dim> tempVector = v1 - v2;
536	return tempVector.length();
537	}
538
539	/**
540	* Returns the squared distance between two Vectors
541	* @param v1 first vector
542	* @param v2 second vector
543	* @return the squared distance between v1 and v2
544	*/
545	template<typename Real, unsigned int Dim>
546	inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
547	Vector<Real, Dim> tempVector = v1 - v2;
548	return tempVector.lengthSquare();
549	}
550
551	/**
552	* Write to an output stream
553	*/
554	template<typename Real, unsigned int Dim>
555	std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v) {
556
557	o << "[ ";
558
559	for (unsigned int i = 0 ; i< Dim; i++) {
560	o << v[i];
561
562	if (i != Dim -1) {
563	o<< ", ";
564	}
565	}
566
567	o << " ]";
568	return o;
569	}
570
571	}
572	#endif