src/math/ChebyshevU.cpp

/*
 * 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "math/ChebyshevU.hpp"

namespace OpenMD {
  ChebyshevU::ChebyshevU(int maxPower) : maxPower_(maxPower){

    assert(maxPower >= 0);
    GeneratePolynomials(maxPower_);
  }

  void ChebyshevU::GeneratePolynomials(int maxPower) {

    GenerateFirstTwoTerms();

    DoublePolynomial twoX;
    twoX.setCoefficient(1, 2.0);

    //recursive generate the high order term of Chebyshev Polynomials
    //Cn+1(x) = Cn(x) * 2x - Cn-1(x)
    for (int i = 2; i <= maxPower; ++i) {
      DoublePolynomial cn;
        
      cn = polyList_[i-1] * twoX - polyList_[i-2];
      polyList_.push_back(cn);
    }
  }

  void ChebyshevU::GenerateFirstTwoTerms() {
    DoublePolynomial u0;
    u0.setCoefficient(0, 1.0);
    polyList_.push_back(u0);
    
    DoublePolynomial u1;
    u1.setCoefficient(1, 2.0);
    polyList_.push_back(u1);   
  }

} //end namespace OpenMD
Revision:	1782
Committed:	Wed Aug 22 02:28:28 2012 UTC (13 years, 2 months ago) by gezelter
File size:	3043 byte(s)
Log Message:	MERGE OpenMD development branch 1465:1781 into trunk
#	User	Rev	Content
1	cpuglis	1196	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* 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	cpuglis	1196	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	cpuglis	1196	* 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	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	cpuglis	1196	*/
42
43			#include "math/ChebyshevU.hpp"
44
45	gezelter	1390	namespace OpenMD {
46	cpuglis	1196	ChebyshevU::ChebyshevU(int maxPower) : maxPower_(maxPower){
47
48			assert(maxPower >= 0);
49			GeneratePolynomials(maxPower_);
50			}
51
52			void ChebyshevU::GeneratePolynomials(int maxPower) {
53
54			GenerateFirstTwoTerms();
55
56			DoublePolynomial twoX;
57			twoX.setCoefficient(1, 2.0);
58
59			//recursive generate the high order term of Chebyshev Polynomials
60			//Cn+1(x) = Cn(x) * 2x - Cn-1(x)
61			for (int i = 2; i <= maxPower; ++i) {
62			DoublePolynomial cn;
63
64			cn = polyList_[i-1] * twoX - polyList_[i-2];
65			polyList_.push_back(cn);
66			}
67			}
68
69			void ChebyshevU::GenerateFirstTwoTerms() {
70			DoublePolynomial u0;
71			u0.setCoefficient(0, 1.0);
72			polyList_.push_back(u0);
73
74			DoublePolynomial u1;
75			u1.setCoefficient(1, 2.0);
76			polyList_.push_back(u1);
77			}
78
79	gezelter	1390	} //end namespace OpenMD