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root/OpenMD/trunk/src/applications/staticProps/pAngle.hpp
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Comparing trunk/src/applications/staticProps/pAngle.hpp (file contents):
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 1991 by gezelter, Wed Apr 23 20:34:17 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]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).                    
40   *
41   */
42   #ifndef APPLICATIONS_STATICPROPS_PANGLE_HPP
# Line 49 | Line 49
49   #include "utils/NumericConstant.hpp"
50   #include "applications/staticProps/StaticAnalyser.hpp"
51  
52 + using namespace std;
53   namespace OpenMD {
54    
55    class pAngle : public StaticAnalyser {
56      
57    public:
58 <    pAngle(SimInfo* info, const std::string& filename, const std::string& sele, int nzbins);
58 >    pAngle(SimInfo* info, const string& filename,
59 >           const string& sele1, int nzbins);
60 >    pAngle(SimInfo* info, const string& filename,
61 >           const string& sele1, const string& sele2, int nzbins);
62 >    pAngle(SimInfo* info, const string& filename,
63 >           const string& sele, const int seleOffset, int nzbins);
64 >    pAngle(SimInfo* info, const string& filename,
65 >           const string& sele, const int seleOffset, const int seleOffset2,
66 >           int nzbins);
67      
68      int getNThetaBins() {
69        return nThetaBins_;
# Line 68 | Line 77 | namespace OpenMD {
77      void writeProbs();
78          
79      Snapshot* currentSnapshot_;
80 <    
81 <    int nProcessed_;
82 <    std::string selectionScript_;
83 <    SelectionEvaluator evaluator_;
84 <    SelectionManager seleMan_;
85 <    
86 <    int nThetaBins_;
87 <    
88 <    std::vector<int> count_;
89 <    std::vector<RealType> histogram_;
80 >
81 >    bool doVect_;
82 >    bool doOffset_;
83 >    bool doOffset2_;
84 >    string selectionScript1_;
85 >    string selectionScript2_;
86 >    SelectionManager seleMan1_;
87 >    SelectionManager seleMan2_;      
88 >    SelectionEvaluator evaluator1_;
89 >    SelectionEvaluator evaluator2_;
90 >    int seleOffset_;
91 >    int seleOffset2_;
92 >
93 >    int nProcessed_;    
94 >    int nThetaBins_;    
95 >    vector<int> count_;
96 >    vector<RealType> histogram_;
97    };
98    
99   }

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