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root/OpenMD/trunk/src/applications/staticProps/P2OrderParameter.hpp
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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 1390 by gezelter, Wed Nov 25 20:02:06 2009 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 > namespace OpenMD {
48  
49 –    struct OrderParam{
50 –        double p2;
51 –        Vector3d director;
52 –        double angle;
53 –    };
49      class P2OrderParameter : public StaticAnalyser{
50          public:
51              P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
52              virtual void process();
53  
54          private:
60 –            void writeOrderParam();
55  
56 <            SimInfo* info_;
56 >            struct OrderParam{
57 >                RealType p2;
58 >                Vector3d director;
59 >                RealType angle;
60 >            };            
61 >            void writeP2();
62 >
63              Snapshot* currentSnapshot_;
64 <            std::string dumpFilename_;
65 <            std::string outputFilename_;
64 >
65              std::string selectionScript1_;
66              std::string selectionScript2_;
67              SelectionManager seleMan1_;

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