src/math/ChebyshevPolynomials.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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#include "math/ChebyshevPolynomials.hpp"

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

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

  void ChebyshevPolynomials::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 ChebyshevT::GenerateFirstTwoTerms() {
    DoublePolynomial t0;
    t0.setCoefficient(0, 1.0);
    polyList_.push_back(t0);
    
    DoublePolynomial t1;
    t1.setCoefficient(1, 1.0);
    polyList_.push_back(t1);    
  }

  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:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File size:	3252 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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			* [4] Vardeman & Gezelter, in progress (2009).
40	gezelter	246	*/
41
42			#include "math/ChebyshevPolynomials.hpp"
43
44	gezelter	1390	namespace OpenMD {
45	gezelter	507	ChebyshevPolynomials::ChebyshevPolynomials(int maxPower) : maxPower_(maxPower){
46	gezelter	246
47			assert(maxPower >= 0);
48			GeneratePolynomials(maxPower_);
49	gezelter	507	}
50	gezelter	246
51	gezelter	507	void ChebyshevPolynomials::GeneratePolynomials(int maxPower) {
52	gezelter	246
53			GenerateFirstTwoTerms();
54
55			DoublePolynomial twoX;
56			twoX.setCoefficient(1, 2.0);
57
58			//recursive generate the high order term of Chebyshev Polynomials
59			//Cn+1(x) = Cn(x) * 2x - Cn-1(x)
60			for (int i = 2; i <= maxPower; ++i) {
61	gezelter	507	DoublePolynomial cn;
62	gezelter	246
63	gezelter	507	cn = polyList_[i-1] * twoX - polyList_[i-2];
64			polyList_.push_back(cn);
65	gezelter	246	}
66	gezelter	507	}
67	gezelter	246
68	cpuglis	1195	/*
69	gezelter	507	void ChebyshevT::GenerateFirstTwoTerms() {
70	gezelter	246	DoublePolynomial t0;
71			t0.setCoefficient(0, 1.0);
72			polyList_.push_back(t0);
73
74			DoublePolynomial t1;
75			t1.setCoefficient(1, 1.0);
76			polyList_.push_back(t1);
77	gezelter	507	}
78	gezelter	246
79	gezelter	507	void ChebyshevU::GenerateFirstTwoTerms() {
80	gezelter	246	DoublePolynomial u0;
81			u0.setCoefficient(0, 1.0);
82			polyList_.push_back(u0);
83
84			DoublePolynomial u1;
85			u1.setCoefficient(1, 2.0);
86			polyList_.push_back(u1);
87	gezelter	507	}
88	cpuglis	1195	*/
89	gezelter	246
90	gezelter	1390	} //end namespace OpenMD