ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/math/RectMatrix.hpp
(Generate patch)

Comparing:
trunk/src/math/RectMatrix.hpp (file contents), Revision 891 by tim, Wed Feb 22 20:35:16 2006 UTC vs.
branches/development/src/math/RectMatrix.hpp (file contents), Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
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 + *
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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 + * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 52 | Line 53
53   #include <cmath>
54   #include "Vector.hpp"
55  
56 < namespace oopse {
56 > namespace OpenMD {
57  
58    /**
59     * @class RectMatrix RectMatrix.hpp "math/RectMatrix.hpp"
# Line 506 | Line 507 | namespace oopse {
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 oopse {
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 oopse {
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     */
599    template<typename Real,  unsigned int Row, unsigned int Col>

Comparing:
trunk/src/math/RectMatrix.hpp (property svn:keywords), Revision 891 by tim, Wed Feb 22 20:35:16 2006 UTC vs.
branches/development/src/math/RectMatrix.hpp (property svn:keywords), Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC

# Line 0 | Line 1
1 + Author Id Revision Date

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines