src/math/LegendrePolynomial.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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @file LegendrePolynomial.hpp
 * @author    teng lin
 * @date  11/16/2004
 * @version 1.0
 */ 

#ifndef MATH_LEGENDREPOLYNOMIALS_HPP
#define MATH_LEGENDREPOLYNOMIALS_HPP

#include <vector>
#include <cassert>

#include "math/Polynomial.hpp"

namespace OpenMD {

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

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

  protected:

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


} 
#endif 

Revision:	1718
Committed:	Thu May 24 01:29:59 2012 UTC (12 years, 11 months ago) by gezelter
File size:	4028 byte(s)
Log Message:	Adding fluctuating charges, still a work in progress
#	Content
1	/*
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	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
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	*
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	/**
44	* @file LegendrePolynomial.hpp
45	* @author teng lin
46	* @date 11/16/2004
47	* @version 1.0
48	*/
49
50	#ifndef MATH_LEGENDREPOLYNOMIALS_HPP
51	#define MATH_LEGENDREPOLYNOMIALS_HPP
52
53	#include <vector>
54	#include <cassert>
55
56	#include "math/Polynomial.hpp"
57
58	namespace OpenMD {
59
60	/**
61	* @class LegendrePolynomial
62	* A collection of Legendre Polynomials.
63	* @todo document
64	*/
65	class LegendrePolynomial {
66	public:
67	LegendrePolynomial(int maxPower);
68	virtual ~LegendrePolynomial() {}
69	/**
70	* Calculates the value of the nth Legendre Polynomial evaluated at the given x value.
71	* @return The value of the nth Legendre Polynomial evaluates at the given x value
72	* @param n
73	* @param x the value of the independent variable for the nth Legendre Polynomial function
74	*/
75
76	RealType evaluate(int n, RealType x) {
77	assert (n <= maxPower_ && n >=0);
78	return polyList_[n].evaluate(x);
79	}
80
81	/**
82	* Returns the first derivative of the nth Legendre Polynomial.
83	* @return the first derivative of the nth Legendre Polynomial
84	* @param n
85	* @param x the value of the independent variable for the nth Legendre Polynomial function
86	*/
87	RealType evaluateDerivative(int n, RealType x) {
88	assert (n <= maxPower_ && n >=0);
89	return polyList_[n].evaluateDerivative(x);
90	}
91
92	/**
93	* Returns the nth Legendre Polynomial
94	* @return the nth Legendre Polynomial
95	* @param n
96	*/
97	const DoublePolynomial& getLegendrePolynomial(int n) const {
98	assert (n <= maxPower_ && n >=0);
99	return polyList_[n];
100	}
101
102	protected:
103
104	std::vector<DoublePolynomial> polyList_;
105
106	private:
107
108	void GeneratePolynomials(int maxPower);
109	virtual void GenerateFirstTwoTerms();
110
111	int maxPower_;
112	};
113
114
115	}
116	#endif
117