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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.
Revision 963 by tim, Wed May 17 21:51:42 2006 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. Acknowledgement of the program authors must be made in any
10 + *    publication of scientific results based in part on use of the
11 + *    program.  An acceptable form of acknowledgement is citation of
12 + *    the article in which the program was described (Matthew
13 + *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 + *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 + *    Parallel Simulation Engine for Molecular Dynamics,"
16 + *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 + *
18 + * 2. Redistributions of source code must retain the above copyright
19 + *    notice, this list of conditions and the following disclaimer.
20 + *
21 + * 3. Redistributions in binary form must reproduce the above copyright
22 + *    notice, this list of conditions and the following disclaimer in the
23 + *    documentation and/or other materials provided with the
24 + *    distribution.
25 + *
26 + * This software is provided "AS IS," without a warranty of any
27 + * kind. All express or implied conditions, representations and
28 + * warranties, including any implied warranty of merchantability,
29 + * fitness for a particular purpose or non-infringement, are hereby
30 + * excluded.  The University of Notre Dame and its licensors shall not
31 + * be liable for any damages suffered by licensee as a result of
32 + * using, modifying or distributing the software or its
33 + * derivatives. In no event will the University of Notre Dame or its
34 + * licensors be liable for any lost revenue, profit or data, or for
35 + * direct, indirect, special, consequential, incidental or punitive
36 + * damages, however caused and regardless of the theory of liability,
37 + * arising out of the use of or inability to use software, even if the
38 + * University of Notre Dame has been advised of the possibility of
39 + * such damages.
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 <
53 > #include "config.h"
54   #define RSH_SIN  0
55   #define RSH_COS  1
56  
# 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; }
# Line 38 | Line 79 | namespace oopse {
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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