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 processFrame(int frame);
    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 nrbins);    
    void processFrame(int frame);
    void processStuntDouble(StuntDouble* sd, int bin);

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

  class RNEMDRTheta : public ShellStatistics {
    
  public:
    RNEMDRTheta(SimInfo* info, const std::string& filename, const std::string& sele, int nrbins, int nanglebins);    
    void processFrame(int frame);
    void processStuntDouble(StuntDouble* sd, int bin);
    std::pair<int,int> getBins(Vector3d pos);
    void writeOutput();
    
  protected:
    OutputData* temperature;
    OutputData* angularVelocity;
    OutputData* density;
    int nAngleBins_;
    Vector3d fluxVector_;
  };
  
}
#endif


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
#	Content
1	/*
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 processFrame(int frame);
56	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	RNEMDR(SimInfo* info, const std::string& filename, const std::string& sele, int nrbins);
68	void processFrame(int frame);
69	void processStuntDouble(StuntDouble* sd, int bin);
70
71	protected:
72	OutputData* temperature;
73	OutputData* angularVelocity;
74	OutputData* density;
75	};
76
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
94	}
95	#endif
96
97
98