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Comparing trunk/src/applications/staticProps/GofXyz.hpp (file contents):
Revision 369 by tim, Fri Feb 18 23:07:32 2005 UTC vs.
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 2012 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 + * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42   #ifndef APPLICATIONS_STATICPROPS_GOFXYZ_HPP
43   #define APPLICATIONS_STATICPROPS_GOFXYZ_HPP
44  
45   #include "applications/staticProps/RadialDistrFunc.hpp"
46 < namespace oopse {
46 > namespace OpenMD {
47  
48 < class GofXyz : public RadialDistrFunc {
48 >  class GofXyz : public RadialDistrFunc {
49      
50 <    public:
51 <        GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1,
52 <            const std::string& sele2, const std::string& sele3,double len, int nrbins);
50 >  public:
51 >    GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1,
52 >           const std::string& sele2, const std::string& sele3,RealType len, int nrbins);
53  
54 <        int getNRBins() {
55 <            return nRBins_;
56 <        }
54 >    int getNRBins() {
55 >      return nRBins_;
56 >    }
57          
58 <        double getLength() {
59 <            return len_;
60 <        }
58 >    RealType getLength() {
59 >      return len_;
60 >    }
61          
62 <    private:
62 >  private:
63  
64 <        virtual void preProcess();
65 <        void initalizeHistogram();
66 <        virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
67 <        virtual void writeRdf();
64 >    virtual void preProcess();
65 >    void initializeHistogram();
66 >    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
67 >    virtual void writeRdf();
68          
69 <        //virtual void validateSelection1(SelectionManager& sman);
69 >    //virtual void validateSelection1(SelectionManager& sman);
70          
71 <        double len_;
72 <        double halfLen_;
73 <        int nRBins_;
74 <        double deltaR_;
71 >    RealType len_;
72 >    RealType halfLen_;
73 >    int nRBins_;
74 >    RealType deltaR_;
75  
76 <        SelectionEvaluator evaluator3_;
77 <        SelectionManager seleMan3_;
76 >    SelectionEvaluator evaluator3_;
77 >    SelectionManager seleMan3_;
78          
79 <        std::vector<std::vector<std::vector<int> > > histogram_;
79 >    std::vector<std::vector<std::vector<int> > > histogram_;
80  
81 <        std::map<int, RotMat3x3d> rotMats_;
81 >    std::map<int, RotMat3x3d> rotMats_;
82  
83 < };
83 >  };
84  
85  
86   }

Comparing trunk/src/applications/staticProps/GofXyz.hpp (property svn:keywords):
Revision 369 by tim, Fri Feb 18 23:07:32 2005 UTC vs.
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 2012 UTC

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