src/math/RealSphericalHarmonic.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 RealSphericalHarmonic.hpp
 * @author Dan Gezelter
 * @date 10/18/2004
 * @version 1.0
 */

#ifndef MATH_REALSPHERICALHARMONIC_HPP
#define MATH_REALSPHERICALHARMONIC_HPP

#include <string.h>
#include "config.h"
#define RSH_SIN  0
#define RSH_COS  1

namespace OpenMD {
  class RealSphericalHarmonic {
  public:
    
    RealSphericalHarmonic();
    virtual ~RealSphericalHarmonic() {} 
    
    void setL(int theL) { L = theL; };
    int getL() { return L; }
    
    void setM(int theM) { M = theM; };
    int getM() { return M; }
    
    void setCoefficient(RealType co) {coefficient = co;}
    RealType getCoefficient() {return coefficient;}

    void setFunctionType(short int theType) {functionType = theType;}
    short int getFunctionType() { return functionType; }

    void makeSinFunction() {functionType = RSH_SIN;}
    void makeCosFunction() {functionType = RSH_COS;}

    bool isSinFunction() { return functionType == RSH_SIN ? true : false;}
    bool isCosFunction() { return functionType == RSH_COS ? true : false;}
    
    RealType getValueAt(RealType costheta, RealType phi);
    
  protected:
    
    RealType LegendreP (int l, int m, RealType x);
    
    int L;
    int M;
    short int functionType;
    RealType coefficient;
    
  };
}

#endif
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3399 byte(s)
Log Message:	Creating busticated version of OpenMD
#	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] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	/**
43	* @file RealSphericalHarmonic.hpp
44	* @author Dan Gezelter
45	* @date 10/18/2004
46	* @version 1.0
47	*/
48
49	#ifndef MATH_REALSPHERICALHARMONIC_HPP
50	#define MATH_REALSPHERICALHARMONIC_HPP
51
52	#include <string.h>
53	#include "config.h"
54	#define RSH_SIN 0
55	#define RSH_COS 1
56
57	namespace OpenMD {
58	class RealSphericalHarmonic {
59	public:
60
61	RealSphericalHarmonic();
62	virtual ~RealSphericalHarmonic() {}
63
64	void setL(int theL) { L = theL; };
65	int getL() { return L; }
66
67	void setM(int theM) { M = theM; };
68	int getM() { return M; }
69
70	void setCoefficient(RealType co) {coefficient = co;}
71	RealType getCoefficient() {return coefficient;}
72
73	void setFunctionType(short int theType) {functionType = theType;}
74	short int getFunctionType() { return functionType; }
75
76	void makeSinFunction() {functionType = RSH_SIN;}
77	void makeCosFunction() {functionType = RSH_COS;}
78
79	bool isSinFunction() { return functionType == RSH_SIN ? true : false;}
80	bool isCosFunction() { return functionType == RSH_COS ? true : false;}
81
82	RealType getValueAt(RealType costheta, RealType phi);
83
84	protected:
85
86	RealType LegendreP (int l, int m, RealType x);
87
88	int L;
89	int M;
90	short int functionType;
91	RealType coefficient;
92
93	};
94	}
95
96	#endif