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
#	User	Rev	Content
1	tim	1990	/*
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