src/math/SphericalHarmonic.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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
/**
 * @file SphericalHarmonic.hpp
 * @author Dan Gezelter
 * @date 09/20/2006
 * @version 1.0
 */

#ifndef MATH_SPHERICALHARMONIC_HPP
#define MATH_SPHERICALHARMONIC_HPP

#include <string.h>
#include <cmath>
#include <complex>
#include "config.h"

#ifdef SINGLE_PRECISION
typedef std::complex<float> ComplexType;
#else
typedef std::complex<double> ComplexType;
#endif

namespace oopse {
  class SphericalHarmonic {
  public:
    
    SphericalHarmonic();
    virtual ~SphericalHarmonic() {} 
    
    void setL(int theL) { L = theL; };
    int getL() { return L; }
    
    void setM(int theM) { M = theM; };
    int getM() { return M; }
    
    void setCoefficient(ComplexType co) {coefficient = co;}
    ComplexType getCoefficient() {return coefficient;}
    ComplexType getValueAt(RealType costheta, RealType phi);
    
  protected:
    
    RealType LegendreP (int l, int m, RealType x);
    RealType Legendre (int l, int m, RealType x);
    RealType mpow (int j);
    RealType Fact (int j);
    
    int L;
    int M;
    ComplexType coefficient;
    
  };
}

#endif
Revision:	3010
Committed:	Wed Sep 20 22:16:23 2006 UTC (17 years, 9 months ago) by gezelter
File size:	3149 byte(s)
Log Message:	added SphericalHarmonics, fixed a few problems with BondOrderParameter
#	User	Rev	Content
1	gezelter	3010	/*
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. 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
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			/**
43			* @file SphericalHarmonic.hpp
44			* @author Dan Gezelter
45			* @date 09/20/2006
46			* @version 1.0
47			*/
48
49			#ifndef MATH_SPHERICALHARMONIC_HPP
50			#define MATH_SPHERICALHARMONIC_HPP
51
52			#include <string.h>
53			#include <cmath>
54			#include <complex>
55			#include "config.h"
56
57			#ifdef SINGLE_PRECISION
58			typedef std::complex<float> ComplexType;
59			#else
60			typedef std::complex<double> ComplexType;
61			#endif
62
63			namespace oopse {
64			class SphericalHarmonic {
65			public:
66
67			SphericalHarmonic();
68			virtual ~SphericalHarmonic() {}
69
70			void setL(int theL) { L = theL; };
71			int getL() { return L; }
72
73			void setM(int theM) { M = theM; };
74			int getM() { return M; }
75
76			void setCoefficient(ComplexType co) {coefficient = co;}
77			ComplexType getCoefficient() {return coefficient;}
78			ComplexType getValueAt(RealType costheta, RealType phi);
79
80			protected:
81
82			RealType LegendreP (int l, int m, RealType x);
83			RealType Legendre (int l, int m, RealType x);
84			RealType mpow (int j);
85			RealType Fact (int j);
86
87			int L;
88			int M;
89			ComplexType coefficient;
90
91			};
92			}
93
94			#endif