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Comparing trunk/src/math/RealSphericalHarmonic.hpp (file contents):
Revision 98 by gezelter, Mon Oct 18 16:30:04 2004 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 1 | Line 1
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
# Line 9 | Line 50
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 < #define SH_SIN  0
14 < #define SH_COS  1
15 <
16 < namespace oopse {
57 > namespace OpenMD {
58    class RealSphericalHarmonic {
59    public:
60      
# Line 26 | Line 67 | namespace oopse {
67      void setM(int theM) { M = theM; };
68      int getM() { return M; }
69      
70 <    void setCoefficient(double co) {coefficient = co;}
71 <    double getCoefficient() {return coefficient;}
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 = SH_SIN;}
77 <    void makeCosFunction() {functionType = SH_COS;}
76 >    void makeSinFunction() {functionType = RSH_SIN;}
77 >    void makeCosFunction() {functionType = RSH_COS;}
78  
79 <    bool isSinFunction() { return functionType == SH_SIN ? true : false;}
80 <    bool isCosFunction() { return functionType == SH_COS ? true : false;}
79 >    bool isSinFunction() { return functionType == RSH_SIN ? true : false;}
80 >    bool isCosFunction() { return functionType == RSH_COS ? true : false;}
81      
82 <    double getValueAt(double costheta, double phi);
82 >    RealType getValueAt(RealType costheta, RealType phi);
83      
84    protected:
85      
86 <    double LegendreP (int l, int m, double x);
86 >    RealType LegendreP (int l, int m, RealType x);
87      
88      int L;
89      int M;
90      short int functionType;
91 <    double coefficient;
91 >    RealType coefficient;
92      
93    };
94   }

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