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Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (file contents):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 1657 by gezelter, Tue Oct 18 13:44:44 2011 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]  Vardeman & Gezelter, in progress (2009).                        
40   */
41   #ifndef APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
42   #define APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
# Line 44 | Line 44
44   #include "selection/SelectionManager.hpp"
45   #include "applications/staticProps/StaticAnalyser.hpp"
46  
47 < namespace oopse {
47 > using namespace std;
48 > namespace OpenMD {
49  
50 +  class P2OrderParameter : public StaticAnalyser{
51 +  public:    
52 +    P2OrderParameter(SimInfo* info, const string& filename,
53 +                     const string& sele1);
54 +    P2OrderParameter(SimInfo* info, const string& filename,
55 +                     const string& sele1, const string& sele2);
56 +    virtual void process();
57 +    
58 +  private:
59 +    
60      struct OrderParam{
61 <        double p2;
62 <        Vector3d director;
63 <        double angle;
61 >      RealType p2;
62 >      Vector3d director;
63 >      RealType angle;
64 >      RealType p4;
65      };
54 –    class P2OrderParameter : public StaticAnalyser{
55 –        public:
56 –            P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
57 –            virtual void process();
58 –
59 –        private:
60 –            void writeOrderParam();
61 –
62 –            SimInfo* info_;
63 –            Snapshot* currentSnapshot_;
64 –            std::string dumpFilename_;
65 –            std::string outputFilename_;
66 –            std::string selectionScript1_;
67 –            std::string selectionScript2_;
68 –            SelectionManager seleMan1_;
69 –            SelectionManager seleMan2_;      
70 –            SelectionEvaluator evaluator1_;
71 –            SelectionEvaluator evaluator2_;
72 –            std::vector<std::pair<StuntDouble*, StuntDouble*> > sdPairs_;  /**< each pair is used to define a vector, vector = first - second */
73 –            std::vector<OrderParam> orderParams_;
66              
67 <    };
67 >    void writeP2();
68 >    
69 >    Snapshot* currentSnapshot_;
70 >    
71 >    bool doVect_;
72 >    string selectionScript1_;
73 >    string selectionScript2_;
74 >    SelectionManager seleMan1_;
75 >    SelectionManager seleMan2_;      
76 >    SelectionEvaluator evaluator1_;
77 >    SelectionEvaluator evaluator2_;
78 >    vector<pair<StuntDouble*, StuntDouble*> > sdPairs_;  /**< each pair is used
79 >                                                            to define a vector,
80 >                                                            v = first - second
81 >                                                         */
82 >    vector<OrderParam> orderParams_;
83 >    
84 >  };
85   }
86  
87   #endif

Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (property svn:keywords):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 1657 by gezelter, Tue Oct 18 13:44:44 2011 UTC

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