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Comparing trunk/src/math/RealSphericalHarmonic.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
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
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
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.
# Line 37 | Line 28
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   /**
# Line 50 | 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  
57 < namespace oopse {
57 > namespace OpenMD {
58    class RealSphericalHarmonic {
59    public:
60      
# Line 67 | 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 79 | 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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