src/math/Vector.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
/**
 * @file Vector.hpp
 * @author Teng Lin
 * @date 09/14/2004
 * @version 1.0
 */
 
#ifndef MATH_VECTOR_HPP
#define MATH_VECTOR_HPP

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

  static const RealType epsilon = 0.000001;

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

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

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

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

    typedef Real ElemType;
    typedef Real* ElemPoinerType;

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

    /**
     * Sets the 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;
    }

    /** @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 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 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:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/math/Vector.hpp*
File size:	14161 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	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			* [4] Vardeman & Gezelter, in progress (2009).
40	tim	70	*/
41	gezelter	246
42	tim	70	/**
43			* @file Vector.hpp
44			* @author Teng Lin
45			* @date 09/14/2004
46			* @version 1.0
47			*/
48
49			#ifndef MATH_VECTOR_HPP
50			#define MATH_VECTOR_HPP
51
52			#include <cassert>
53			#include <cmath>
54	tim	71	#include <iostream>
55	tim	253	#include <math.h>
56	tim	963	#include "config.h"
57	gezelter	1390	namespace OpenMD {
58	tim	70
59	tim	963	static const RealType epsilon = 0.000001;
60	tim	76
61	gezelter	507	template<typename T>
62			inline bool equal(T e1, T e2) {
63			return e1 == e2;
64			}
65	tim	76
66	tim	963	//template<>
67			//inline bool equal(float e1, float e2) {
68			// return fabs(e1 - e2) < epsilon;
69			//}
70	tim	76
71	gezelter	507	template<>
72	tim	963	inline bool equal(RealType e1, RealType e2) {
73	gezelter	507	return fabs(e1 - e2) < epsilon;
74			}
75	tim	110
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	507	template<typename T>
111			inline Vector(const T& s){
112			for (unsigned int i = 0; i < Dim; i++)
113			this->data_[i] = s;
114			}
115	tim	70
116	gezelter	507	/** Constructs and initializes a Vector from an array */
117			inline Vector( Real* v) {
118			for (unsigned int i = 0; i < Dim; i++)
119			this->data_[i] = v[i];
120			}
121	tim	70
122	gezelter	507	/**
123			* Returns reference of ith element.
124			* @return reference of ith element
125			* @param i index
126			*/
127			inline Real& operator[](unsigned int i) {
128			assert( i < Dim);
129			return this->data_[i];
130			}
131	tim	70
132	gezelter	507	/**
133			* Returns reference of ith element.
134			* @return reference of ith element
135			* @param i index
136			*/
137			inline Real& operator()(unsigned int i) {
138			assert( i < Dim);
139			return this->data_[i];
140			}
141	tim	70
142	gezelter	507	/**
143			* Returns constant reference of ith element.
144			* @return reference of ith element
145			* @param i index
146			*/
147			inline const Real& operator[](unsigned int i) const {
148			assert( i < Dim);
149			return this->data_[i];
150			}
151	tim	70
152	gezelter	507	/**
153			* Returns constant reference of ith element.
154			* @return reference of ith element
155			* @param i index
156			*/
157			inline const Real& operator()(unsigned int i) const {
158			assert( i < Dim);
159			return this->data_[i];
160			}
161	tim	70
162	gezelter	507	/** Copy the internal data to an array*/
163			void getArray(Real* array) {
164			for (unsigned int i = 0; i < Dim; i ++) {
165			array[i] = this->data_[i];
166			}
167			}
168	tim	151
169	gezelter	507	/** Returns the pointer of internal array */
170			Real* getArrayPointer() {
171			return this->data_;
172			}
173	tim	137
174	gezelter	507	/**
175			* Tests if this vetor is equal to other vector
176			* @return true if equal, otherwise return false
177			* @param v vector to be compared
178			*/
179			inline bool operator ==(const Vector<Real, Dim>& v) {
180	tim	76
181	gezelter	507	for (unsigned int i = 0; i < Dim; i ++) {
182			if (!equal(this->data_[i], v[i])) {
183			return false;
184			}
185			}
186	tim	76
187	gezelter	507	return true;
188			}
189	tim	76
190	gezelter	507	/**
191			* Tests if this vetor is not equal to other vector
192			* @return true if equal, otherwise return false
193			* @param v vector to be compared
194			*/
195			inline bool operator !=(const Vector<Real, Dim>& v) {
196			return !(*this == v);
197			}
198	tim	76
199	gezelter	507	/** Negates the value of this vector in place. */
200			inline void negate() {
201			for (unsigned int i = 0; i < Dim; i++)
202			this->data_[i] = -this->data_[i];
203			}
204	tim	70
205	gezelter	507	/**
206			* Sets the value of this vector to the negation of vector v1.
207			* @param v1 the source vector
208			*/
209			inline void negate(const Vector<Real, Dim>& v1) {
210			for (unsigned int i = 0; i < Dim; i++)
211			this->data_[i] = -v1.data_[i];
212	tim	70
213	gezelter	507	}
214	tim	70
215	gezelter	507	/**
216			* Sets the value of this vector to the sum of itself and v1 (*this += v1).
217			* @param v1 the other vector
218			*/
219			inline void add( const Vector<Real, Dim>& v1 ) {
220			for (unsigned int i = 0; i < Dim; i++)
221			this->data_[i] += v1.data_[i];
222	tim	70	}
223
224			/**
225	gezelter	507	* Sets the value of this vector to the sum of v1 and v2 (*this = v1 + v2).
226	tim	70	* @param v1 the first vector
227			* @param v2 the second vector
228	gezelter	507	*/
229			inline void add( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
230			for (unsigned int i = 0; i < Dim; i++)
231			this->data_[i] = v1.data_[i] + v2.data_[i];
232	tim	70	}
233
234			/**
235	gezelter	507	* Sets the value of this vector to the difference of itself and v1 (*this -= v1).
236			* @param v1 the other vector
237			*/
238			inline void sub( const Vector<Real, Dim>& v1 ) {
239			for (unsigned int i = 0; i < Dim; i++)
240			this->data_[i] -= v1.data_[i];
241			}
242
243			/**
244			* Sets the value of this vector to the difference of vector v1 and v2 (*this = v1 - v2).
245	tim	70	* @param v1 the first vector
246			* @param v2 the second vector
247	gezelter	507	*/
248			inline void sub( const Vector<Real, Dim>& v1, const Vector &v2 ){
249			for (unsigned int i = 0; i < Dim; i++)
250			this->data_[i] = v1.data_[i] - v2.data_[i];
251	tim	70	}
252	gezelter	507
253	tim	70	/**
254	gezelter	507	* Sets the value of this vector to the scalar multiplication of itself (this = s).
255	tim	70	* @param s the scalar value
256	gezelter	507	*/
257			inline void mul( Real s ) {
258			for (unsigned int i = 0; i < Dim; i++)
259			this->data_[i] *= s;
260	tim	70	}
261	gezelter	507
262	tim	70	/**
263	gezelter	507	* Sets the value of this vector to the scalar multiplication of vector v1
264			* (this = s v1).
265			* @param v1 the vector
266	tim	70	* @param s the scalar value
267	gezelter	507	*/
268			inline void mul( const Vector<Real, Dim>& v1, Real s) {
269			for (unsigned int i = 0; i < Dim; i++)
270			this->data_[i] = s * v1.data_[i];
271	tim	70	}
272
273			/**
274	gezelter	507	* Sets the value of this vector to the scalar division of itself (*this /= s ).
275			* @param s the scalar value
276			*/
277			inline void div( Real s) {
278			for (unsigned int i = 0; i < Dim; i++)
279			this->data_[i] /= s;
280			}
281
282			/**
283			* Sets the value of this vector to the scalar division of vector v1 (*this = v1 / s ).
284	tim	70	* @param v1 the source vector
285			* @param s the scalar value
286	gezelter	507	*/
287			inline void div( const Vector<Real, Dim>& v1, Real s ) {
288			for (unsigned int i = 0; i < Dim; i++)
289			this->data_[i] = v1.data_[i] / s;
290	tim	70	}
291
292	gezelter	507	/** @see #add */
293			inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
294			add(v1);
295			return *this;
296			}
297	tim	93
298	gezelter	507	/** @see #sub */
299			inline Vector<Real, Dim>& operator -=( const Vector<Real, Dim>& v1 ) {
300			sub(v1);
301			return *this;
302	tim	70	}
303
304	gezelter	507	/** @see #mul */
305			inline Vector<Real, Dim>& operator *=( Real s) {
306			mul(s);
307			return *this;
308	tim	70	}
309
310	gezelter	507	/** @see #div */
311			inline Vector<Real, Dim>& operator /=( Real s ) {
312			div(s);
313			return *this;
314			}
315
316	tim	70	/**
317	cli2	1349	* Returns the sum of all elements of this vector.
318			* @return the sum of all elements of this vector
319			*/
320			inline Real sum() {
321			Real tmp;
322			tmp = 0;
323			for (unsigned int i = 0; i < Dim; i++)
324			tmp += this->data_[i];
325			return tmp;
326			}
327
328			/**
329	gezelter	507	* Returns the length of this vector.
330			* @return the length of this vector
331	tim	70	*/
332	gezelter	507	inline Real length() {
333			return sqrt(lengthSquare());
334	tim	70	}
335	gezelter	507
336			/**
337			* Returns the squared length of this vector.
338			* @return the squared length of this vector
339			*/
340			inline Real lengthSquare() {
341			return dot(this, this);
342			}
343
344			/** Normalizes this vector in place */
345			inline void normalize() {
346			Real len;
347	tim	70
348	gezelter	507	len = length();
349
350	gezelter	1390	//if (len < OpenMD::NumericConstant::epsilon)
351	gezelter	507	// throw();
352
353			*this /= len;
354			}
355
356	tim	70	/**
357	gezelter	507	* Tests if this vector is normalized
358			* @return true if this vector is normalized, otherwise return false
359	tim	70	*/
360	gezelter	507	inline bool isNormalized() {
361	tim	963	return equal(lengthSquare(), (RealType)1);
362	gezelter	507	}
363	tim	886
364			unsigned int size() {return Dim;}
365	gezelter	507	protected:
366			Real data_[Dim];
367
368			};
369	tim	93
370	gezelter	507	/** unary minus*/
371			template<typename Real, unsigned int Dim>
372			inline Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1){
373			Vector<Real, Dim> tmp(v1);
374			tmp.negate();
375			return tmp;
376			}
377
378			/**
379			* Return the sum of two vectors (v1 - v2).
380			* @return the sum of two vectors
381			* @param v1 the first vector
382			* @param v2 the second vector
383			*/
384			template<typename Real, unsigned int Dim>
385			inline Vector<Real, Dim> operator +(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
386			Vector<Real, Dim> result;
387	tim	110
388	gezelter	507	result.add(v1, v2);
389			return result;
390			}
391	tim	110
392	gezelter	507	/**
393			* Return the difference of two vectors (v1 - v2).
394			* @return the difference of two vectors
395			* @param v1 the first vector
396			* @param v2 the second vector
397			*/
398			template<typename Real, unsigned int Dim>
399			Vector<Real, Dim> operator -(const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
400			Vector<Real, Dim> result;
401			result.sub(v1, v2);
402			return result;
403			}
404
405			/**
406			* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
407			* @return the vaule of scalar multiplication of this vector
408			* @param v1 the source vector
409			* @param s the scalar value
410			*/
411			template<typename Real, unsigned int Dim>
412			Vector<Real, Dim> operator * ( const Vector<Real, Dim>& v1, Real s) {
413			Vector<Real, Dim> result;
414			result.mul(v1,s);
415			return result;
416			}
417
418			/**
419			* Returns the vaule of scalar multiplication of this vector v1 (v1 * r).
420			* @return the vaule of scalar multiplication of this vector
421			* @param s the scalar value
422			* @param v1 the source vector
423			*/
424			template<typename Real, unsigned int Dim>
425			Vector<Real, Dim> operator * ( Real s, const Vector<Real, Dim>& v1 ) {
426			Vector<Real, Dim> result;
427			result.mul(v1, s);
428			return result;
429			}
430	tim	110
431	gezelter	507	/**
432			* Returns the value of division of a vector by a scalar.
433			* @return the vaule of scalar division of this vector
434			* @param v1 the source vector
435			* @param s the scalar value
436			*/
437			template<typename Real, unsigned int Dim>
438			Vector<Real, Dim> operator / ( const Vector<Real, Dim>& v1, Real s) {
439			Vector<Real, Dim> result;
440			result.div( v1,s);
441			return result;
442			}
443
444			/**
445			* Returns the dot product of two Vectors
446			* @param v1 first vector
447			* @param v2 second vector
448			* @return the dot product of v1 and v2
449			*/
450			template<typename Real, unsigned int Dim>
451			inline Real dot( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
452			Real tmp;
453			tmp = 0;
454
455			for (unsigned int i = 0; i < Dim; i++)
456			tmp += v1[i] * v2[i];
457
458			return tmp;
459			}
460
461			/**
462			* Returns the distance between two Vectors
463			* @param v1 first vector
464			* @param v2 second vector
465			* @return the distance between v1 and v2
466			*/
467			template<typename Real, unsigned int Dim>
468			inline Real distance( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
469			Vector<Real, Dim> tempVector = v1 - v2;
470			return tempVector.length();
471			}
472
473			/**
474			* Returns the squared distance between two Vectors
475			* @param v1 first vector
476			* @param v2 second vector
477			* @return the squared distance between v1 and v2
478			*/
479			template<typename Real, unsigned int Dim>
480			inline Real distanceSquare( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2 ) {
481			Vector<Real, Dim> tempVector = v1 - v2;
482			return tempVector.lengthSquare();
483			}
484
485			/**
486			* Write to an output stream
487			*/
488			template<typename Real, unsigned int Dim>
489			std::ostream &operator<< ( std::ostream& o, const Vector<Real, Dim>& v) {
490
491			o << "[ ";
492
493			for (unsigned int i = 0 ; i< Dim; i++) {
494			o << v[i];
495
496			if (i != Dim -1) {
497			o<< ", ";
498			}
499	tim	70	}
500	gezelter	507
501			o << " ]";
502			return o;
503			}
504	tim	70
505			}
506			#endif