applications/staticProps/GofR.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, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
#ifndef APPLICATIONS_STATICPROPS_GOFR_HPP
#define APPLICATIONS_STATICPROPS_GOFR_HPP

#include "applications/staticProps/RadialDistrFunc.hpp"
namespace OpenMD {

  class GofR : public RadialDistrFunc {
    
  public:
    GofR(SimInfo* info, const std::string& filename, const std::string& sele1, 
         const std::string& sele2, RealType len, int nrbins);

    int getNRBins() {
      return nRBins_; 
    }

    RealType getLength() {
      return len_;
    }
        
  private:

    virtual void preProcess();
    virtual void initalizeHistogram();
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
    virtual void processHistogram();

    virtual void writeRdf();

    RealType len_;
    int nRBins_;
    RealType deltaR_;
        
    std::vector<int> histogram_;
    std::vector<RealType> avgGofr_;
  };

}
#endif
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 11 months ago) by gezelter
File size:	2952 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	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, 24107 (2008).
39	* [4] Vardeman & Gezelter, in progress (2009).
40	*/
41	#ifndef APPLICATIONS_STATICPROPS_GOFR_HPP
42	#define APPLICATIONS_STATICPROPS_GOFR_HPP
43
44	#include "applications/staticProps/RadialDistrFunc.hpp"
45	namespace OpenMD {
46
47	class GofR : public RadialDistrFunc {
48
49	public:
50	GofR(SimInfo* info, const std::string& filename, const std::string& sele1,
51	const std::string& sele2, RealType len, int nrbins);
52
53	int getNRBins() {
54	return nRBins_;
55	}
56
57	RealType getLength() {
58	return len_;
59	}
60
61	private:
62
63	virtual void preProcess();
64	virtual void initalizeHistogram();
65	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
66	virtual void processHistogram();
67
68	virtual void writeRdf();
69
70	RealType len_;
71	int nRBins_;
72	RealType deltaR_;
73
74	std::vector<int> histogram_;
75	std::vector<RealType> avgGofr_;
76	};
77
78	}
79	#endif