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Comparing branches/development/src/math/RectMatrix.hpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1821 by gezelter, Mon Jan 7 20:05:43 2013 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 220 | Line 221 | namespace OpenMD {
221      /**
222       * Tests if this matrix is identical to matrix m
223       * @return true if this matrix is equal to the matrix m, return false otherwise
224 <     * @m matrix to be compared
224 >     * @param m matrix to be compared
225       *
226       * @todo replace operator == by template function equal
227       */
# Line 236 | Line 237 | namespace OpenMD {
237      /**
238       * Tests if this matrix is not equal to matrix m
239       * @return true if this matrix is not equal to the matrix m, return false otherwise
240 <     * @m matrix to be compared
240 >     * @param m matrix to be compared
241       */
242      bool operator !=(const RectMatrix<Real, Row, Col>& m) {
243        return !(*this == m);
# Line 506 | Line 507 | namespace OpenMD {
507    }
508      
509    /**
510 <   * Return the multiplication of  a matrix and a vector  (m * v).
510 >   * Returns the multiplication of  a matrix and a vector  (m * v).
511     * @return the multiplication of a matrix and a vector
512     * @param m the matrix
513     * @param v the vector
# Line 523 | Line 524 | namespace OpenMD {
524    }
525  
526    /**
527 +   * Returns the multiplication of a vector transpose and a matrix  (v^T * m).
528 +   * @return the multiplication of a vector transpose and a matrix
529 +   * @param v the vector
530 +   * @param m the matrix
531 +   */
532 +  template<typename Real, unsigned int Row, unsigned int Col>
533 +  inline Vector<Real, Col> operator *(const Vector<Real, Row>& v, const RectMatrix<Real, Row, Col>& m) {
534 +    Vector<Real, Row> result;
535 +    
536 +    for (unsigned int i = 0; i < Col ; i++)
537 +      for (unsigned int j = 0; j < Row ; j++)            
538 +        result[i] += v[j] * m(j, i);
539 +            
540 +    return result;                                                                
541 +  }
542 +
543 +  /**
544     * Return the scalar division of matrix   (m / s).
545     * @return the scalar division of matrix  
546     * @param m the matrix
# Line 536 | Line 554 | namespace OpenMD {
554  
555      return result;
556    }    
557 +
558 +  
559 +  /**
560 +   * Returns the vector (cross) product of two matrices.  This
561 +   * operation is defined in:
562 +   *
563 +   * W. Smith, "Point Multipoles in the Ewald Summation (Revisited),"
564 +   * CCP5 Newsletter No 46., pp. 18-30.
565 +   *
566 +   * Equation 21 defines:
567 +   * \f[
568 +   * V_alpha = \sum_\beta \left[ A_{\alpha+1,\beta} * B_{\alpha+2,\beta}
569 +                           -A_{\alpha+2,\beta} * B_{\alpha+2,\beta} \right]
570 +   * \f]
571  
572 +   * where \f[\alpha+1\f] and \f[\alpha+2\f] are regarded as cyclic
573 +   * permuations of the matrix indices (i.e. for a 3x3 matrix, when
574 +   * \f[\alpha = 2\f], \f[\alpha + 1 = 3 \f], and \f[\alpha + 2 = 1 \f] ).
575 +   *
576 +   * @param t1 first matrix
577 +   * @param t2 second matrix
578 +   * @return the cross product (vector product) of t1 and t2
579 +   */
580 +  template<typename Real, unsigned int Row, unsigned int Col>
581 +  inline Vector<Real, Row> cross( const RectMatrix<Real, Row, Col>& t1,
582 +                                  const RectMatrix<Real, Row, Col>& t2 ) {
583 +    Vector<Real, Row> result;
584 +    unsigned int i1;
585 +    unsigned int i2;
586 +    
587 +    for (unsigned int i = 0; i < Row; i++) {
588 +      i1 = (i+1)%Row;
589 +      i2 = (i+2)%Row;
590 +      for (unsigned int j = 0; j < Col; j++) {
591 +        result[i] += t1(i1,j) * t2(i2,j) - t1(i2,j) * t2(i1,j);
592 +      }
593 +    }    
594 +    return result;
595 +  }
596 +  
597 +  
598    /**
599     * Write to an output stream
600     */

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