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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @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:	1850
Committed:	Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
File size:	3466 byte(s)
Log Message:	Fixed a widespread typo in the license
#	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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43	gezelter	98	/**
44			* @file RealSphericalHarmonic.hpp
45			* @author Dan Gezelter
46			* @date 10/18/2004
47			* @version 1.0
48			*/
49
50			#ifndef MATH_REALSPHERICALHARMONIC_HPP
51			#define MATH_REALSPHERICALHARMONIC_HPP
52
53			#include <string.h>
54	tim	963	#include "config.h"
55	gezelter	158	#define RSH_SIN 0
56			#define RSH_COS 1
57	gezelter	98
58	gezelter	1390	namespace OpenMD {
59	gezelter	98	class RealSphericalHarmonic {
60			public:
61
62			RealSphericalHarmonic();
63			virtual ~RealSphericalHarmonic() {}
64
65			void setL(int theL) { L = theL; };
66			int getL() { return L; }
67
68			void setM(int theM) { M = theM; };
69			int getM() { return M; }
70
71	tim	963	void setCoefficient(RealType co) {coefficient = co;}
72			RealType getCoefficient() {return coefficient;}
73	gezelter	98
74			void setFunctionType(short int theType) {functionType = theType;}
75			short int getFunctionType() { return functionType; }
76
77	gezelter	158	void makeSinFunction() {functionType = RSH_SIN;}
78			void makeCosFunction() {functionType = RSH_COS;}
79	gezelter	98
80	gezelter	158	bool isSinFunction() { return functionType == RSH_SIN ? true : false;}
81			bool isCosFunction() { return functionType == RSH_COS ? true : false;}
82	gezelter	98
83	tim	963	RealType getValueAt(RealType costheta, RealType phi);
84	gezelter	98
85			protected:
86
87	tim	963	RealType LegendreP (int l, int m, RealType x);
88	gezelter	98
89			int L;
90			int M;
91			short int functionType;
92	tim	963	RealType coefficient;
93	gezelter	98
94			};
95			}
96
97			#endif