applications/staticProps/RadialDistrFunc.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_RADIALDISTRFUNC_HPP
#define APPLICATIONS_STATICPROPS_RADIALDISTRFUNC_HPP

#include <vector>

#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
namespace oopse {

/**
 * @class RadialDistrFunc
 * @brief Radial Distribution Function
 */
class RadialDistrFunc {
    public:
        RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2. double len);

        void process();        

        void setNBins(int nbins) {
            assert(nbins > 0);
            nbins_ = nbins;
            delta_ = len_ / nbins_;
        }

        int getNBins() {
            return nbins_; 
        }
        
        void setOutputName(const std::string& filename) {
            outputFilename_ = filename;
        }

        const std::string& getOutputFileName() const {
            return outputFilename_;
        }

        void setStep(int step) {
            assert(step > 0);
            step_ =step;    
        }
        
    protected:

        virtual void preProcess() {}
        virtual void postProcess() {}

        SimInfo* info_;
        Snapshot* currentSnapshot_;
        double len_;
        int nbins_;
        double delta_;
        std::string dumpFilename_;
        std::string outputFilename_;
        int step_;
        std::string selectionScript1_;
        std::string selectionScript2_;
        
    private:

        virtual void initalizeHistogram() {}
        virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2) =0;
        virtual void processHistogram() = 0;

        virtual void writeRdf() = 0;

        
        SelectionEvaluator evaluator1_;
        SelectionEvaluator evaluator2_;
        SelectionManager seleMan1_;
        SelectionManager seleMan2_;
        
};


}
#endif
Revision:	1990
Committed:	Wed Feb 9 17:08:22 2005 UTC (19 years, 5 months ago) by tim
File size:	3915 byte(s)
Log Message:	adding GofR
#	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_RADIALDISTRFUNC_HPP
42	#define APPLICATIONS_STATICPROPS_RADIALDISTRFUNC_HPP
43
44	#include <vector>
45
46	#include "selection/SelectionEvaluator.hpp"
47	#include "selection/SelectionManager.hpp"
48	namespace oopse {
49
50	/**
51	* @class RadialDistrFunc
52	* @brief Radial Distribution Function
53	*/
54	class RadialDistrFunc {
55	public:
56	RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2. double len);
57
58	void process();
59
60	void setNBins(int nbins) {
61	assert(nbins > 0);
62	nbins_ = nbins;
63	delta_ = len_ / nbins_;
64	}
65
66	int getNBins() {
67	return nbins_;
68	}
69
70	void setOutputName(const std::string& filename) {
71	outputFilename_ = filename;
72	}
73
74	const std::string& getOutputFileName() const {
75	return outputFilename_;
76	}
77
78	void setStep(int step) {
79	assert(step > 0);
80	step_ =step;
81	}
82
83	protected:
84
85	virtual void preProcess() {}
86	virtual void postProcess() {}
87
88	SimInfo* info_;
89	Snapshot* currentSnapshot_;
90	double len_;
91	int nbins_;
92	double delta_;
93	std::string dumpFilename_;
94	std::string outputFilename_;
95	int step_;
96	std::string selectionScript1_;
97	std::string selectionScript2_;
98
99	private:
100
101	virtual void initalizeHistogram() {}
102	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2) =0;
103	virtual void processHistogram() = 0;
104
105	virtual void writeRdf() = 0;
106
107
108	SelectionEvaluator evaluator1_;
109	SelectionEvaluator evaluator2_;
110	SelectionManager seleMan1_;
111	SelectionManager seleMan2_;
112
113	};
114
115
116	}
117	#endif