applications/staticProps/GofXyz.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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
#ifndef APPLICATIONS_STATICPROPS_GOFXYZ_HPP
#define APPLICATIONS_STATICPROPS_GOFXYZ_HPP

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

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

        int getNRBins() {
            return nRBins_;
        }
        
        double getLength() {
            return len_;
        }
        
    private:

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

        double len_;
        int nRBins_;
        double deltaR_;
        
        std::vector<std::vector<std::vector<int> > > histogram_;

        int npairs_;
};


}
#endif

Revision:	354
Committed:	Wed Feb 16 20:30:50 2005 UTC (20 years, 8 months ago) by tim
File size:	2981 byte(s)
Log Message:	change the default bin number
#	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. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41	#ifndef APPLICATIONS_STATICPROPS_GOFXYZ_HPP
42	#define APPLICATIONS_STATICPROPS_GOFXYZ_HPP
43
44	#include "applications/staticProps/RadialDistrFunc.hpp"
45	namespace oopse {
46
47	class GofXyz : public RadialDistrFunc {
48
49	public:
50	GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins);
51
52	int getNRBins() {
53	return nRBins_;
54	}
55
56	double getLength() {
57	return len_;
58	}
59
60	private:
61
62	virtual void preProcess();
63	void initalizeHistogram();
64	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
65	void processHistogram();
66	virtual void writeRdf();
67
68	double len_;
69	int nRBins_;
70	double deltaR_;
71
72	std::vector<std::vector<std::vector<int> > > histogram_;
73
74	int npairs_;
75	};
76
77
78	}
79	#endif
80