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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 1787 by gezelter, Wed Aug 29 18:13:11 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 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 518 | Line 519 | namespace OpenMD {
519      for (unsigned int i = 0; i < Row ; i++)
520        for (unsigned int j = 0; j < Col ; j++)            
521          result[i] += m(i, j) * v[j];
522 +            
523 +    return result;                                                                
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    }
# Line 537 | Line 555 | namespace OpenMD {
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 +   * V_alpha = \sum_\beta [ A_{\alpha+1,\beta} * B_{\alpha+2,\beta}
568 +                           -A_{\alpha+2,\beta} * B_{\alpha+2,\beta} ]
569 +   * where \alpha+1 and \alpha+2 are regarded as cyclic permuations of the
570 +   * matrix indices (i.e. for a 3x3 matrix, when \alpha = 2, \alpha + 1 = 3,
571 +   * and \alpha + 2 = 1).
572 +   *
573 +   * @param t1 first matrix
574 +   * @param t2 second matrix
575 +   * @return the cross product (vector product) of t1 and t2
576 +   */
577 +  template<typename Real, unsigned int Row, unsigned int Col>
578 +  inline Vector<Real, Row> cross( const RectMatrix<Real, Row, Col>& t1, const RectMatrix<Real, Row, Col>& t2 ) {
579 +    Vector<Real, Row> result;
580 +    unsigned int i1;
581 +    unsigned int i2;
582 +    
583 +    for (unsigned int i = 0; i < Row; i++) {
584 +      i1 = (i+1)%Row;
585 +      i2 = (i+2)%Row;
586 +      
587 +      for (unsigned int j =0; j < Col; j++) {        
588 +        result[i] = t1(i1,j) * t2(i2,j) - t1(i2,j) * t2(i1,j);
589 +      }
590 +    }
591 +    
592 +    return result;
593 +  }
594 +  
595 +  
596    /**
597     * Write to an output stream
598     */

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