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Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (file contents):
Revision 544 by tim, Fri May 27 04:41:34 2005 UTC vs.
Revision 1819 by gezelter, Thu Dec 13 16:57:39 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_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 < namespace oopse {
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 <                double p2;
60 <                Vector3d director;
61 <                double 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 544 by tim, Fri May 27 04:41:34 2005 UTC vs.
Revision 1819 by gezelter, Thu Dec 13 16:57:39 2012 UTC

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