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Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1819 by gezelter, Thu Dec 13 16:57:39 2012 UTC

# Line 36 | Line 36
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).                        
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_P2ORDERPARAMETER_HPP
43   #define APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
# Line 44 | Line 45
45   #include "selection/SelectionManager.hpp"
46   #include "applications/staticProps/StaticAnalyser.hpp"
47  
48 + using namespace std;
49   namespace OpenMD {
50  
51 <    class P2OrderParameter : public StaticAnalyser{
52 <        public:
53 <            P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
54 <            virtual void process();
55 <
56 <        private:
57 <
58 <            struct OrderParam{
59 <                RealType p2;
60 <                Vector3d director;
61 <                RealType angle;
62 <            };            
63 <            void writeP2();
64 <
65 <            Snapshot* currentSnapshot_;
66 <
65 <            std::string selectionScript1_;
66 <            std::string selectionScript2_;
67 <            SelectionManager seleMan1_;
68 <            SelectionManager seleMan2_;      
69 <            SelectionEvaluator evaluator1_;
70 <            SelectionEvaluator evaluator2_;
71 <            std::vector<std::pair<StuntDouble*, StuntDouble*> > sdPairs_;  /**< each pair is used to define a vector, vector = first - second */
72 <            std::vector<OrderParam> orderParams_;
73 <            
51 >  class P2OrderParameter : public StaticAnalyser{
52 >  public:    
53 >    P2OrderParameter(SimInfo* info, const string& filename,
54 >                     const string& sele1);
55 >    P2OrderParameter(SimInfo* info, const string& filename,
56 >                     const string& sele1, const string& sele2);
57 >    P2OrderParameter(SimInfo* info, const string& filename,
58 >                     const string& sele1, const int seleOffset);
59 >    virtual void process();
60 >    
61 >  private:
62 >    
63 >    struct OrderParam{
64 >      RealType p2;
65 >      Vector3d director;
66 >      RealType angle;
67      };
68 +            
69 +    void writeP2();
70 +    
71 +    Snapshot* currentSnapshot_;
72 +    
73 +    bool doVect_;
74 +    bool doOffset_;
75 +    string selectionScript1_;
76 +    string selectionScript2_;
77 +    SelectionManager seleMan1_;
78 +    SelectionManager seleMan2_;      
79 +    SelectionEvaluator evaluator1_;
80 +    SelectionEvaluator evaluator2_;
81 +    int seleOffset_;
82 +
83 +    vector<OrderParam> orderParams_;
84 +    
85 +  };
86   }
87  
88   #endif

Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1819 by gezelter, Thu Dec 13 16:57:39 2012 UTC

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