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root/OpenMD/trunk/src/applications/staticProps/RNEMDStats.hpp
Revision: 1953
Committed: Thu Dec 5 18:19:26 2013 UTC (11 years, 5 months ago) by gezelter
File size: 3522 byte(s)
Log Message:
Rewrote much of selection module, added a bond correlation function

File Contents

# User Rev Content
1 gezelter 1865 /*
2     * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3     *
4     * The University of Notre Dame grants you ("Licensee") a
5     * non-exclusive, royalty free, license to use, modify and
6     * redistribute this software in source and binary code form, provided
7     * that the following conditions are met:
8     *
9     * 1. Redistributions of source code must retain the above copyright
10     * notice, this list of conditions and the following disclaimer.
11     *
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.
16     *
17     * This software is provided "AS IS," without a warranty of any
18     * kind. All express or implied conditions, representations and
19     * warranties, including any implied warranty of merchantability,
20     * fitness for a particular purpose or non-infringement, are hereby
21     * excluded. The University of Notre Dame and its licensors shall not
22     * be liable for any damages suffered by licensee as a result of
23     * using, modifying or distributing the software or its
24     * derivatives. In no event will the University of Notre Dame or its
25     * licensors be liable for any lost revenue, profit or data, or for
26     * direct, indirect, special, consequential, incidental or punitive
27     * damages, however caused and regardless of the theory of liability,
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, 234107 (2008).
39     * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40     */
41    
42     #ifndef APPLICATIONS_STATICPROPS_RNEMDSTATS_HPP
43     #define APPLICATIONS_STATICPROPS_RNEMDSTATS_HPP
44    
45     #include <string>
46     #include <vector>
47     #include "applications/staticProps/SpatialStatistics.hpp"
48    
49     namespace OpenMD {
50    
51     class RNEMDZ : public SlabStatistics {
52    
53     public:
54     RNEMDZ(SimInfo* info, const std::string& filename, const std::string& sele, int nzbins);
55 gezelter 1881 void processFrame(int frame);
56 gezelter 1865 void processStuntDouble(StuntDouble* sd, int bin);
57    
58     protected:
59     OutputData* temperature;
60     OutputData* velocity;
61     OutputData* density;
62     };
63    
64     class RNEMDR : public ShellStatistics {
65    
66     public:
67 gezelter 1953 RNEMDR(SimInfo* info, const std::string& filename, const std::string& sele, int nrbins);
68 gezelter 1888 void processFrame(int frame);
69 gezelter 1865 void processStuntDouble(StuntDouble* sd, int bin);
70    
71     protected:
72     OutputData* temperature;
73     OutputData* angularVelocity;
74     OutputData* density;
75     };
76 gezelter 1953
77     class RNEMDRTheta : public ShellStatistics {
78    
79     public:
80     RNEMDRTheta(SimInfo* info, const std::string& filename, const std::string& sele, int nrbins, int nanglebins);
81     void processFrame(int frame);
82     void processStuntDouble(StuntDouble* sd, int bin);
83     std::pair<int,int> getBins(Vector3d pos);
84     void writeOutput();
85    
86     protected:
87     OutputData* temperature;
88     OutputData* angularVelocity;
89     OutputData* density;
90     int nAngleBins_;
91     Vector3d fluxVector_;
92     };
93 gezelter 1865
94     }
95     #endif
96    
97    
98    

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