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Comparing trunk/src/math/Vector.hpp (file contents):
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 36 | Line 36
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).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 72 | Line 73 | namespace OpenMD {
73    inline bool equal(RealType e1, RealType e2) {
74      return fabs(e1 - e2) < epsilon;
75    }
75 –
76      
77    /**
78     * @class Vector Vector.hpp "math/Vector.hpp"
# Line 107 | Line 107 | namespace OpenMD {
107        return *this;
108      }
109  
110 <    template<typename T>
111 <    inline Vector(const T& s){
110 >    // template<typename T>
111 >    // inline Vector(const T& s){
112 >    inline Vector(const Real& s) {
113        for (unsigned int i = 0; i < Dim; i++)
114 <        this->data_[i] = s;
114 >        this->data_[i] = s;
115      }
116              
117      /** Constructs and initializes a Vector from an array */            
# Line 268 | Line 269 | namespace OpenMD {
269      inline void mul( const Vector<Real, Dim>& v1, Real s) {
270        for (unsigned int i = 0; i < Dim; i++)
271          this->data_[i] = s * v1.data_[i];
272 +    }
273 +
274 +    /**
275 +     * Sets the elements of this vector to the multiplication of
276 +     * elements of two other vectors.  Not to be confused with scalar
277 +     * multiplication (mul) or dot products.
278 +     *
279 +     * (*this.data_[i] =  v1.data_[i] * v2.data_[i]).
280 +     * @param v1 the first vector            
281 +     * @param v2 the second vector
282 +     */
283 +    inline void Vmul( const Vector<Real, Dim>& v1, const Vector<Real, Dim>& v2) {
284 +      for (unsigned int i = 0; i < Dim; i++)
285 +        this->data_[i] = v1.data_[i] * v2.data_[i];
286      }
287  
288 +    /* 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      /**
306       * Sets the value of this vector to the scalar division of itself  (*this /= s ).
307       * @param s the scalar value
# Line 289 | Line 321 | namespace OpenMD {
321          this->data_[i] = v1.data_[i] / s;
322      }
323  
324 +    /**
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      /** @see #add */
340      inline Vector<Real, Dim>& operator +=( const Vector<Real, Dim>& v1 ) {
341        add(v1);
# Line 324 | Line 371 | namespace OpenMD {
371          tmp += this->data_[i];
372        return tmp;  
373      }
374 +
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              
387      /**
388       * Returns the length of this vector.
# Line 458 | Line 517 | namespace OpenMD {
517      return tmp;
518    }
519  
520 +
521 +  
522 +
523    /**
524 +   * 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     * Returns the distance between  two Vectors
546     * @param v1 first vector
547     * @param v2 second vector

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