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){
    inline Vector(const Real& 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];
    }

    /* replaces the elements with the absolute values of those elements */
    inline Vector<Real, Dim>& abs() {
      for (unsigned int i = 0; i < Dim; i++) {
        this->data_[i] = std::abs(this->data_[i]);
      }
      return *this;
    }
    
    /* returns the maximum value in this vector */
    inline Real max() {
      Real val = this->data_[0];
      for (unsigned int i = 0; i < Dim; i++) {
        if (this->data_[i] > val) val = this->data_[i];
      }
      return val;
    }
     
    /**
     * 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:	1767
Committed:	Fri Jul 6 22:01:58 2012 UTC (12 years, 9 months ago) by gezelter
File size:	16621 byte(s)
Log Message:	Various fixes required to compile OpenMD with the MS Visual C++ compiler
#	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	76
77	gezelter	507	/**
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	tim	70
85	gezelter	507	typedef Real ElemType;
86			typedef Real* ElemPoinerType;
87	tim	137
88	gezelter	507	/** default constructor */
89			inline Vector(){
90			for (unsigned int i = 0; i < Dim; i++)
91			this->data_[i] = 0;
92			}
93	tim	70
94	gezelter	507	/** Constructs and initializes a Vector from a vector */
95			inline Vector(const Vector<Real, Dim>& v) {
96			*this = v;
97			}
98	tim	70
99	gezelter	507	/** copy assignment operator */
100			inline Vector<Real, Dim>& operator=(const Vector<Real, Dim>& v) {
101			if (this == &v)
102			return *this;
103	tim	70
104	gezelter	507	for (unsigned int i = 0; i < Dim; i++)
105			this->data_[i] = v[i];
106	tim	70
107	gezelter	507	return *this;
108			}
109	tim	101
110	gezelter	1767	// template<typename T>
111			// inline Vector(const T& s){
112			inline Vector(const Real& s) {
113	gezelter	507	for (unsigned int i = 0; i < Dim; i++)
114	gezelter	1767	this->data_[i] = s;
115	gezelter	507	}
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	gezelter	1760	/* replaces the elements with the absolute values of those elements */
289			inline Vector<Real, Dim>& abs() {
290			for (unsigned int i = 0; i < Dim; i++) {
291			this->data_[i] = std::abs(this->data_[i]);
292			}
293			return *this;
294			}
295
296			/* returns the maximum value in this vector */
297			inline Real max() {
298			Real val = this->data_[0];
299			for (unsigned int i = 0; i < Dim; i++) {
300			if (this->data_[i] > val) val = this->data_[i];
301			}
302			return val;
303			}
304
305	gezelter	1562	/**
306	gezelter	507	* Sets the value of this vector to the scalar division of itself (*this /= s ).
307			* @param s the scalar value
308			*/
309			inline void div( Real s) {
310			for (unsigned int i = 0; i < Dim; i++)
311			this->data_[i] /= s;
312			}
313
314			/**
315			* Sets the value of this vector to the scalar division of vector v1 (*this = v1 / s ).
316	tim	70	* @param v1 the source vector
317			* @param s the scalar value
318	gezelter	507	*/
319			inline void div( const Vector<Real, Dim>& v1, Real s ) {
320			for (unsigned int i = 0; i < Dim; i++)
321			this->data_[i] = v1.data_[i] / s;
322	tim	70	}
323
324	gezelter	1562	/**
325			* Sets the elements of this vector to the division of
326			* elements of two other vectors. Not to be confused with scalar
327			* division (div)
328			*
329			* (*this.data_[i] = v1.data_[i] / v2.data_[i]).
330			* @param v1 the first vector
331			* @param v2 the second vector
332			*/
333			inline void Vdiv( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
334			for (unsigned int i = 0; i < Dim; i++)
335			this->data_[i] = v1.data_[i] / v2.data_[i];
336			}
337
338
339	gezelter	507	/** @see #add */
340			inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
341			add(v1);
342			return *this;
343			}
344	tim	93
345	gezelter	507	/** @see #sub */
346			inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
347			sub(v1);
348			return *this;
349	tim	70	}
350
351	gezelter	507	/** @see #mul */
352			inline Vector<Real, Dim>& operator *=( Real s) {
353			mul(s);
354			return *this;
355	tim	70	}
356
357	gezelter	507	/** @see #div */
358			inline Vector<Real, Dim>& operator /=( Real s ) {
359			div(s);
360			return *this;
361			}
362
363	tim	70	/**
364	cli2	1349	* Returns the sum of all elements of this vector.
365			* @return the sum of all elements of this vector
366			*/
367			inline Real sum() {
368			Real tmp;
369			tmp = 0;
370			for (unsigned int i = 0; i < Dim; i++)
371			tmp += this->data_[i];
372			return tmp;
373			}
374	gezelter	1562
375			/**
376			* Returns the product of all elements of this vector.
377			* @return the product of all elements of this vector
378			*/
379			inline Real componentProduct() {
380			Real tmp;
381			tmp = 1;
382			for (unsigned int i = 0; i < Dim; i++)
383			tmp *= this->data_[i];
384			return tmp;
385			}
386	cli2	1349
387			/**
388	gezelter	507	* Returns the length of this vector.
389			* @return the length of this vector
390	tim	70	*/
391	gezelter	507	inline Real length() {
392			return sqrt(lengthSquare());
393	tim	70	}
394	gezelter	507
395			/**
396			* Returns the squared length of this vector.
397			* @return the squared length of this vector
398			*/
399			inline Real lengthSquare() {
400			return dot(this, this);
401			}
402
403			/** Normalizes this vector in place */
404			inline void normalize() {
405			Real len;
406	tim	70
407	gezelter	507	len = length();
408
409	gezelter	1390	//if (len < OpenMD::NumericConstant::epsilon)
410	gezelter	507	// throw();
411
412			*this /= len;
413			}
414
415	tim	70	/**
416	gezelter	507	* Tests if this vector is normalized
417			* @return true if this vector is normalized, otherwise return false
418	tim	70	*/
419	gezelter	507	inline bool isNormalized() {
420	tim	963	return equal(lengthSquare(), (RealType)1);
421	gezelter	507	}
422	tim	886
423			unsigned int size() {return Dim;}
424	gezelter	507	protected:
425			Real data_[Dim];
426
427			};
428	tim	93
429	gezelter	507	/** unary minus*/
430			template<typename Real, unsigned int Dim>
431			inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
432			Vector<Real, Dim> tmp(v1);
433			tmp.negate();
434			return tmp;
435			}
436
437			/**
438			* Return the sum of two vectors (v1 - v2).
439			* @return the sum of two vectors
440			* @param v1 the first vector
441			* @param v2 the second vector
442			*/
443			template<typename Real, unsigned int Dim>
444			inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
445			Vector<Real, Dim> result;
446	tim	110
447	gezelter	507	result.add(v1, v2);
448			return result;
449			}
450	tim	110
451	gezelter	507	/**
452			* Return the difference of two vectors (v1 - v2).
453			* @return the difference of two vectors
454			* @param v1 the first vector
455			* @param v2 the second vector
456			*/
457			template<typename Real, unsigned int Dim>
458			Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
459			Vector<Real, Dim> result;
460			result.sub(v1, v2);
461			return result;
462			}
463
464			/**
465			* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
466			* @return the vaule of scalar multiplication of this vector
467			* @param v1 the source vector
468			* @param s the scalar value
469			*/
470			template<typename Real, unsigned int Dim>
471			Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, Real s) {
472			Vector<Real, Dim> result;
473			result.mul(v1,s);
474			return result;
475			}
476
477			/**
478			* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
479			* @return the vaule of scalar multiplication of this vector
480			* @param s the scalar value
481			* @param v1 the source vector
482			*/
483			template<typename Real, unsigned int Dim>
484			Vector<Real, Dim> operator * ( Real s, const Vector<Real, Dim>& v1 ) {
485			Vector<Real, Dim> result;
486			result.mul(v1, s);
487			return result;
488			}
489	tim	110
490	gezelter	507	/**
491			* Returns the value of division of a vector by a scalar.
492			* @return the vaule of scalar division of this vector
493			* @param v1 the source vector
494			* @param s the scalar value
495			*/
496			template<typename Real, unsigned int Dim>
497			Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, Real s) {
498			Vector<Real, Dim> result;
499			result.div( v1,s);
500			return result;
501			}
502
503			/**
504			* Returns the dot product of two Vectors
505			* @param v1 first vector
506			* @param v2 second vector
507			* @return the dot product of v1 and v2
508			*/
509			template<typename Real, unsigned int Dim>
510			inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
511			Real tmp;
512			tmp = 0;
513
514			for (unsigned int i = 0; i < Dim; i++)
515			tmp += v1[i] * v2[i];
516
517			return tmp;
518			}
519
520	gezelter	1562
521
522
523	gezelter	507	/**
524	gezelter	1562	* Returns the wide dot product of three Vectors. Compare with
525			* Rapaport's VWDot function.
526			*
527			* @param v1 first vector
528			* @param v2 second vector
529			* @param v3 third vector
530			* @return the wide dot product of v1, v2, and v3.
531			*/
532			template<typename Real, unsigned int Dim>
533			inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2, const Vector<Real, Dim>& v3 ) {
534			Real tmp;
535			tmp = 0;
536
537			for (unsigned int i = 0; i < Dim; i++)
538			tmp += v1[i] * v2[i] * v3[i];
539
540			return tmp;
541			}
542
543
544			/**
545	gezelter	507	* Returns the distance between two Vectors
546			* @param v1 first vector
547			* @param v2 second vector
548			* @return the distance between v1 and v2
549			*/
550			template<typename Real, unsigned int Dim>
551			inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
552			Vector<Real, Dim> tempVector = v1 - v2;
553			return tempVector.length();
554			}
555
556			/**
557			* Returns the squared distance between two Vectors
558			* @param v1 first vector
559			* @param v2 second vector
560			* @return the squared distance between v1 and v2
561			*/
562			template<typename Real, unsigned int Dim>
563			inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
564			Vector<Real, Dim> tempVector = v1 - v2;
565			return tempVector.lengthSquare();
566			}
567
568			/**
569			* Write to an output stream
570			*/
571			template<typename Real, unsigned int Dim>
572			std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v) {
573
574			o << "[ ";
575
576			for (unsigned int i = 0 ; i< Dim; i++) {
577			o << v[i];
578
579			if (i != Dim -1) {
580			o<< ", ";
581			}
582	tim	70	}
583	gezelter	507
584			o << " ]";
585			return o;
586			}
587	tim	70
588			}
589			#endif