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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 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 std::string& filename, const std::string& sele1, const std::string& sele2);
53 <            virtual void process();
54 <
55 <        private:
56 <
57 <            struct OrderParam{
58 <                double p2;
59 <                Vector3d director;
60 <                double angle;
61 <            };            
62 <            void writeP2();
63 <
64 <            Snapshot* currentSnapshot_;
64 <
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 <            
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 >      RealType p2;
62 >      Vector3d director;
63 >      RealType angle;
64 >      RealType p4;
65      };
66 +            
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 544 by tim, Fri May 27 04:41:34 2005 UTC vs.
Revision 1657 by gezelter, Tue Oct 18 13:44:44 2011 UTC

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