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Comparing:
trunk/src/math/RealSphericalHarmonic.hpp (file contents), Revision 158 by gezelter, Tue Oct 26 22:25:02 2004 UTC vs.
branches/development/src/math/RealSphericalHarmonic.hpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 + * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41 + */
42 +
43   /**
44   * @file RealSphericalHarmonic.hpp
45   * @author Dan Gezelter
# Line 9 | Line 51
51   #define MATH_REALSPHERICALHARMONIC_HPP
52  
53   #include <string.h>
54 <
54 > #include "config.h"
55   #define RSH_SIN  0
56   #define RSH_COS  1
57  
58 < namespace oopse {
58 > namespace OpenMD {
59    class RealSphericalHarmonic {
60    public:
61      
# Line 26 | Line 68 | namespace oopse {
68      void setM(int theM) { M = theM; };
69      int getM() { return M; }
70      
71 <    void setCoefficient(double co) {coefficient = co;}
72 <    double getCoefficient() {return coefficient;}
71 >    void setCoefficient(RealType co) {coefficient = co;}
72 >    RealType getCoefficient() {return coefficient;}
73  
74      void setFunctionType(short int theType) {functionType = theType;}
75      short int getFunctionType() { return functionType; }
# Line 38 | Line 80 | namespace oopse {
80      bool isSinFunction() { return functionType == RSH_SIN ? true : false;}
81      bool isCosFunction() { return functionType == RSH_COS ? true : false;}
82      
83 <    double getValueAt(double costheta, double phi);
83 >    RealType getValueAt(RealType costheta, RealType phi);
84      
85    protected:
86      
87 <    double LegendreP (int l, int m, double x);
87 >    RealType LegendreP (int l, int m, RealType x);
88      
89      int L;
90      int M;
91      short int functionType;
92 <    double coefficient;
92 >    RealType coefficient;
93      
94    };
95   }

Comparing:
trunk/src/math/RealSphericalHarmonic.hpp (property svn:keywords), Revision 158 by gezelter, Tue Oct 26 22:25:02 2004 UTC vs.
branches/development/src/math/RealSphericalHarmonic.hpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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