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Comparing trunk/src/applications/staticProps/GofAngle2.hpp (file contents):
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 2023 by gezelter, Thu Oct 2 14:35:14 2014 UTC

# Line 35 | Line 35
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).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (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_GOFANGLE2_HPP
43   #define APPLICATIONS_STATICPROPS_GOFANGLE2_HPP
# Line 47 | Line 48 | namespace OpenMD {
48    class GofAngle2 : public RadialDistrFunc {
49      
50    public:
51 <    GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, int nangleBins);
51 >    GofAngle2(SimInfo* info, const std::string& filename,
52 >              const std::string& sele1, const std::string& sele2,
53 >              int nangleBins);
54 >    GofAngle2(SimInfo* info, const std::string& filename,
55 >              const std::string& sele1, const std::string& sele2,
56 >              const std::string& sele3, int nangleBins);
57    
58      int getNAngleBins() {return nAngleBins_;}
59          
60    private:
61  
62      virtual void preProcess();
63 <    virtual void initalizeHistogram();
63 >    virtual void processNonOverlapping( SelectionManager& sman1,
64 >                                        SelectionManager& sman2);
65 >    virtual void processOverlapping( SelectionManager& sman );
66 >    virtual void initializeHistogram();
67      virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
68 +    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2,
69 +                                  StuntDouble* sd3);
70      virtual void processHistogram();
71  
72      virtual void writeRdf();
73  
74 +
75      RealType deltaCosAngle_;
76      int nAngleBins_;
77 +    bool doSele3_;
78 +
79 +    SelectionManager seleMan3_;
80 +    SelectionEvaluator evaluator3_;
81 +    std::string selectionScript3_;
82          
83      std::vector<std::vector<int> > histogram_;
84      std::vector<std::vector<int> > avgGofr_;

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