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, 5 months ago) by gezelter
File size:	16075 byte(s)
Log Message:	updated copyright notices
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	tim	70	*
4	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	tim	70	*/
42	gezelter	246
43	tim	70	/**
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	tim	71	#include <iostream>
56	tim	253	#include <math.h>
57	tim	963	#include "config.h"
58	gezelter	1390	namespace OpenMD {
59	tim	70
60	tim	963	static const RealType epsilon = 0.000001;
61	tim	76
62	gezelter	507	template<typename T>
63			inline bool equal(T e1, T e2) {
64			return e1 == e2;
65			}
66	tim	76
67	tim	963	//template<>
68			//inline bool equal(float e1, float e2) {
69			// return fabs(e1 - e2) < epsilon;
70			//}
71	tim	76
72	gezelter	507	template<>
73	tim	963	inline bool equal(RealType e1, RealType e2) {
74	gezelter	507	return fabs(e1 - e2) < epsilon;
75			}
76	tim	110
77	tim	76
78	gezelter	507	/**
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	tim	70
86	gezelter	507	typedef Real ElemType;
87			typedef Real* ElemPoinerType;
88	tim	137
89	gezelter	507	/** default constructor */
90			inline Vector(){
91			for (unsigned int i = 0; i < Dim; i++)
92			this->data_[i] = 0;
93			}
94	tim	70
95	gezelter	507	/** Constructs and initializes a Vector from a vector */
96			inline Vector(const Vector<Real, Dim>& v) {
97			*this = v;
98			}
99	tim	70
100	gezelter	507	/** copy assignment operator */
101			inline Vector<Real, Dim>& operator=(const Vector<Real, Dim>& v) {
102			if (this == &v)
103			return *this;
104	tim	70
105	gezelter	507	for (unsigned int i = 0; i < Dim; i++)
106			this->data_[i] = v[i];
107	tim	70
108	gezelter	507	return *this;
109			}
110	tim	101
111	gezelter	507	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	tim	70
117	gezelter	507	/** 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	tim	70
123	gezelter	507	/**
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	tim	70
133	gezelter	507	/**
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	tim	70
143	gezelter	507	/**
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	tim	70
153	gezelter	507	/**
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	tim	70
163	gezelter	507	/** 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	tim	151
170	gezelter	507	/** Returns the pointer of internal array */
171			Real* getArrayPointer() {
172			return this->data_;
173			}
174	tim	137
175	gezelter	507	/**
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	tim	76
182	gezelter	507	for (unsigned int i = 0; i < Dim; i ++) {
183			if (!equal(this->data_[i], v[i])) {
184			return false;
185			}
186			}
187	tim	76
188	gezelter	507	return true;
189			}
190	tim	76
191	gezelter	507	/**
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	tim	76
200	gezelter	507	/** 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	tim	70
206	gezelter	507	/**
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	tim	70
214	gezelter	507	}
215	tim	70
216	gezelter	507	/**
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	tim	70	}
224
225			/**
226	gezelter	507	* Sets the value of this vector to the sum of v1 and v2 (*this = v1 + v2).
227	tim	70	* @param v1 the first vector
228			* @param v2 the second vector
229	gezelter	507	*/
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	tim	70	}
234
235			/**
236	gezelter	507	* 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	tim	70	* @param v1 the first vector
247			* @param v2 the second vector
248	gezelter	507	*/
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	tim	70	}
253	gezelter	507
254	tim	70	/**
255	gezelter	507	* Sets the value of this vector to the scalar multiplication of itself (this = s).
256	tim	70	* @param s the scalar value
257	gezelter	507	*/
258			inline void mul( Real s ) {
259			for (unsigned int i = 0; i < Dim; i++)
260			this->data_[i] *= s;
261	tim	70	}
262	gezelter	507
263	tim	70	/**
264	gezelter	507	* Sets the value of this vector to the scalar multiplication of vector v1
265			* (this = s v1).
266			* @param v1 the vector
267	tim	70	* @param s the scalar value
268	gezelter	507	*/
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	tim	70	}
273
274			/**
275	gezelter	1562	* 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	gezelter	507	* 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	tim	70	* @param v1 the source vector
300			* @param s the scalar value
301	gezelter	507	*/
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	tim	70	}
306
307	gezelter	1562	/**
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	gezelter	507	/** @see #add */
323			inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
324			add(v1);
325			return *this;
326			}
327	tim	93
328	gezelter	507	/** @see #sub */
329			inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
330			sub(v1);
331			return *this;
332	tim	70	}
333
334	gezelter	507	/** @see #mul */
335			inline Vector<Real, Dim>& operator *=( Real s) {
336			mul(s);
337			return *this;
338	tim	70	}
339
340	gezelter	507	/** @see #div */
341			inline Vector<Real, Dim>& operator /=( Real s ) {
342			div(s);
343			return *this;
344			}
345
346	tim	70	/**
347	cli2	1349	* 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	gezelter	1562
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	cli2	1349
370			/**
371	gezelter	507	* Returns the length of this vector.
372			* @return the length of this vector
373	tim	70	*/
374	gezelter	507	inline Real length() {
375			return sqrt(lengthSquare());
376	tim	70	}
377	gezelter	507
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	tim	70
390	gezelter	507	len = length();
391
392	gezelter	1390	//if (len < OpenMD::NumericConstant::epsilon)
393	gezelter	507	// throw();
394
395			*this /= len;
396			}
397
398	tim	70	/**
399	gezelter	507	* Tests if this vector is normalized
400			* @return true if this vector is normalized, otherwise return false
401	tim	70	*/
402	gezelter	507	inline bool isNormalized() {
403	tim	963	return equal(lengthSquare(), (RealType)1);
404	gezelter	507	}
405	tim	886
406			unsigned int size() {return Dim;}
407	gezelter	507	protected:
408			Real data_[Dim];
409
410			};
411	tim	93
412	gezelter	507	/** 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	tim	110
430	gezelter	507	result.add(v1, v2);
431			return result;
432			}
433	tim	110
434	gezelter	507	/**
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	tim	110
473	gezelter	507	/**
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	gezelter	1562
504
505
506	gezelter	507	/**
507	gezelter	1562	* 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	gezelter	507	* 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	tim	70	}
566	gezelter	507
567			o << " ]";
568			return o;
569			}
570	tim	70
571			}
572			#endif