src/math/ChebyshevU.hpp

/*
 * 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).                        
 */
 
/**
 * @file ChebyshevU.hpp
 * @author    teng lin
 * @date  11/16/2004
 * @version 1.0
 */ 

#ifndef MATH_CHEBYSHEVU_HPP
#define MATH_CHEBYSHEVU_HPP

#include <vector>
#include <cassert>

#include "math/Polynomial.hpp"

namespace OpenMD {

  /**
   * @class ChebyshevU
   * A collection of Chebyshev Polynomials.
   * @todo document
   */
  class ChebyshevU {
  public:
    ChebyshevU(int maxPower);
    virtual ~ChebyshevU() {}
    /**
     * Calculates the value of the nth Chebyshev Polynomial evaluated at the given x value.
     * @return The value of the nth Chebyshev Polynomial evaluates at the given x value
     * @param n
     * @param x the value of the independent variable for the nth Chebyshev Polynomial  function
     */
        
    RealType evaluate(int n, RealType x) {
      assert (n <= maxPower_ && n >=0); 
      return polyList_[n].evaluate(x);
    }

    /**
     * Returns the first derivative of the nth Chebyshev Polynomial.
     * @return the first derivative of the nth Chebyshev Polynomial
     * @param n
     * @param x the value of the independent variable for the nth Chebyshev Polynomial  function
     */
    RealType evaluateDerivative(int n, RealType x) {
      assert (n <= maxPower_ && n >=0); 
      return polyList_[n].evaluateDerivative(x);        
    }

    /**
     * Returns the nth Chebyshev Polynomial 
     * @return the nth Chebyshev Polynomial
     * @param n
     */
    const DoublePolynomial& getChebyshevPolynomial(int n) const {
      assert (n <= maxPower_ && n >=0); 
      return polyList_[n];
    }

  protected:

    std::vector<DoublePolynomial> polyList_;
    void GeneratePolynomials(int maxPower);
                
  private:
        
    void GenerateFirstTwoTerms();
        
    int maxPower_;
  };    

} //end namespace OpenMD
#endif //MATH_CHEBYSHEVU_HPP
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3947 byte(s)
Log Message:	Creating busticated version of OpenMD
#	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			* [4] Vardeman & Gezelter, in progress (2009).
40	cpuglis	1196	*/
41
42			/**
43			* @file ChebyshevU.hpp
44			* @author teng lin
45			* @date 11/16/2004
46			* @version 1.0
47			*/
48
49			#ifndef MATH_CHEBYSHEVU_HPP
50			#define MATH_CHEBYSHEVU_HPP
51
52			#include <vector>
53			#include <cassert>
54
55			#include "math/Polynomial.hpp"
56
57	gezelter	1390	namespace OpenMD {
58	cpuglis	1196
59			/**
60			* @class ChebyshevU
61			* A collection of Chebyshev Polynomials.
62			* @todo document
63			*/
64			class ChebyshevU {
65			public:
66			ChebyshevU(int maxPower);
67			virtual ~ChebyshevU() {}
68			/**
69			* Calculates the value of the nth Chebyshev Polynomial evaluated at the given x value.
70			* @return The value of the nth Chebyshev Polynomial evaluates at the given x value
71			* @param n
72			* @param x the value of the independent variable for the nth Chebyshev Polynomial function
73			*/
74
75			RealType evaluate(int n, RealType x) {
76			assert (n <= maxPower_ && n >=0);
77			return polyList_[n].evaluate(x);
78			}
79
80			/**
81			* Returns the first derivative of the nth Chebyshev Polynomial.
82			* @return the first derivative of the nth Chebyshev Polynomial
83			* @param n
84			* @param x the value of the independent variable for the nth Chebyshev Polynomial function
85			*/
86			RealType evaluateDerivative(int n, RealType x) {
87			assert (n <= maxPower_ && n >=0);
88			return polyList_[n].evaluateDerivative(x);
89			}
90
91			/**
92			* Returns the nth Chebyshev Polynomial
93			* @return the nth Chebyshev Polynomial
94			* @param n
95			*/
96			const DoublePolynomial& getChebyshevPolynomial(int n) const {
97			assert (n <= maxPower_ && n >=0);
98			return polyList_[n];
99			}
100
101			protected:
102
103			std::vector<DoublePolynomial> polyList_;
104			void GeneratePolynomials(int maxPower);
105
106			private:
107
108			void GenerateFirstTwoTerms();
109
110			int maxPower_;
111			};
112
113	gezelter	1390	} //end namespace OpenMD
114	cpuglis	1196	#endif //MATH_CHEBYSHEVU_HPP