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
#	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	gezelter	98	/**
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	tim	963	#include "config.h"
54	gezelter	158	#define RSH_SIN 0
55			#define RSH_COS 1
56	gezelter	98
57	gezelter	1390	namespace OpenMD {
58	gezelter	98	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	tim	963	void setCoefficient(RealType co) {coefficient = co;}
71			RealType getCoefficient() {return coefficient;}
72	gezelter	98
73			void setFunctionType(short int theType) {functionType = theType;}
74			short int getFunctionType() { return functionType; }
75
76	gezelter	158	void makeSinFunction() {functionType = RSH_SIN;}
77			void makeCosFunction() {functionType = RSH_COS;}
78	gezelter	98
79	gezelter	158	bool isSinFunction() { return functionType == RSH_SIN ? true : false;}
80			bool isCosFunction() { return functionType == RSH_COS ? true : false;}
81	gezelter	98
82	tim	963	RealType getValueAt(RealType costheta, RealType phi);
83	gezelter	98
84			protected:
85
86	tim	963	RealType LegendreP (int l, int m, RealType x);
87	gezelter	98
88			int L;
89			int M;
90			short int functionType;
91	tim	963	RealType coefficient;
92	gezelter	98
93			};
94			}
95
96			#endif