applications/staticProps/RNEMDStats.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 */

#ifndef APPLICATIONS_STATICPROPS_RNEMDSTATS_HPP
#define APPLICATIONS_STATICPROPS_RNEMDSTATS_HPP

#include <string>
#include <vector>
#include "applications/staticProps/SpatialStatistics.hpp"

namespace OpenMD {
  
  class RNEMDZ : public SlabStatistics {
    
  public:
    RNEMDZ(SimInfo* info, const std::string& filename, const std::string& sele, int nzbins);    
    void processStuntDouble(StuntDouble* sd, int bin);

  protected:
    OutputData* temperature;
    OutputData* velocity;
    OutputData* density;
  };

  class RNEMDR : public ShellStatistics {
    
  public:
    RNEMDR(SimInfo* info, const std::string& filename, const std::string& sele, int nzbins);    
    void processStuntDouble(StuntDouble* sd, int bin);

  protected:
    OutputData* temperature;
    OutputData* angularVelocity;
    OutputData* density;
  };
  
}
#endif


Revision:	1865
Committed:	Wed Apr 17 18:24:08 2013 UTC (12 years ago) by gezelter
File size:	2957 byte(s)
Log Message:	Adding spatial statistics analysers.
#	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			void processStuntDouble(StuntDouble* sd, int bin);
56
57			protected:
58			OutputData* temperature;
59			OutputData* velocity;
60			OutputData* density;
61			};
62
63			class RNEMDR : public ShellStatistics {
64
65			public:
66			RNEMDR(SimInfo* info, const std::string& filename, const std::string& sele, int nzbins);
67			void processStuntDouble(StuntDouble* sd, int bin);
68
69			protected:
70			OutputData* temperature;
71			OutputData* angularVelocity;
72			OutputData* density;
73			};
74
75			}
76			#endif
77
78
79