applications/staticProps/GofRZ.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_GOFRZ_HPP
#define APPLICATIONS_STATICPROPS_GOFRZ_HPP

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

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

        int getNRBins() {
            return nRBins_; 
        }
    
        RealType getLength() {
            return len_;
        }

        int getNZBins() {return nZBins_;}
        
    private:

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

        virtual void writeRdf();

        RealType len_;
        RealType zLen_;
        int nRBins_;
        RealType deltaR_;
        int nZBins_;
        RealType deltaZ_;
        
        std::vector<std::vector<int> > histogram_;
        std::vector<std::vector<RealType> > avgGofr_;
        int npairs_;
    };
}
#endif

Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3073 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	gezelter	1440	/*
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_GOFRZ_HPP
42			#define APPLICATIONS_STATICPROPS_GOFRZ_HPP
43
44			#include "applications/staticProps/RadialDistrFunc.hpp"
45			namespace OpenMD {
46
47	chuckv	1445	class GofRZ : public RadialDistrFunc {
48	gezelter	1440
49	chuckv	1445	public:
50			GofRZ(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, RealType zlen, int nrbins, int nZBins);
51	gezelter	1440
52	chuckv	1445	int getNRBins() {
53			return nRBins_;
54			}
55	gezelter	1440
56	chuckv	1445	RealType getLength() {
57			return len_;
58			}
59	gezelter	1440
60	chuckv	1445	int getNZBins() {return nZBins_;}
61	gezelter	1440
62	chuckv	1445	private:
63	gezelter	1440
64	chuckv	1445	virtual void preProcess();
65			virtual void initalizeHistogram();
66			virtual void processHistogram();
67			virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
68	gezelter	1440
69	chuckv	1445	virtual void writeRdf();
70	gezelter	1440
71	chuckv	1445	RealType len_;
72			RealType zLen_;
73			int nRBins_;
74			RealType deltaR_;
75			int nZBins_;
76			RealType deltaZ_;
77	gezelter	1440
78	chuckv	1445	std::vector<std::vector<int> > histogram_;
79			std::vector<std::vector<RealType> > avgGofr_;
80			int npairs_;
81			};
82	gezelter	1440	}
83			#endif
84
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