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 <string>
#include <vector>

#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "utils/NumericConstant.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);

        virtual ~RadialDistrFunc() {}
        
        void process();        

        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() {}

        int getNPairs() { return nPairs_;}
        
        SimInfo* info_;
        Snapshot* currentSnapshot_;

        std::string dumpFilename_;
        std::string outputFilename_;
        int step_;
        std::string selectionScript1_;
        std::string selectionScript2_;
        int nProcessed_;
        
    private:

        virtual void initalizeHistogram() {}
        virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2) =0;
        virtual void processHistogram() = 0;
        void processNonOverlapping(SelectionManager& sman1, SelectionManager& sman2);
        void processOverlapping(SelectionManager& sman);

        virtual void writeRdf() = 0;

        
        SelectionEvaluator evaluator1_;
        SelectionEvaluator evaluator2_;
        SelectionManager seleMan1_;
        SelectionManager seleMan2_;
        SelectionManager sele1_minus_common_;
        SelectionManager sele2_minus_common_;
        SelectionManager common_;        
        int nPairs_;
};


}
#endif
Revision:	353
Committed:	Wed Feb 16 19:36:30 2005 UTC (20 years, 8 months ago) by tim
File size:	4095 byte(s)
Log Message:	change the suffix of output files;fix the problem of counting in staticProps
#	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 <string>
45	#include <vector>
46
47	#include "selection/SelectionEvaluator.hpp"
48	#include "selection/SelectionManager.hpp"
49	#include "utils/NumericConstant.hpp"
50	namespace oopse {
51
52	/**
53	* @class RadialDistrFunc
54	* @brief Radial Distribution Function
55	*/
56	class RadialDistrFunc {
57	public:
58	RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
59
60	virtual ~RadialDistrFunc() {}
61
62	void process();
63
64	void setOutputName(const std::string& filename) {
65	outputFilename_ = filename;
66	}
67
68	const std::string& getOutputFileName() const {
69	return outputFilename_;
70	}
71
72	void setStep(int step) {
73	assert(step > 0);
74	step_ =step;
75	}
76
77	protected:
78
79	virtual void preProcess() {}
80	virtual void postProcess() {}
81
82	int getNPairs() { return nPairs_;}
83
84	SimInfo* info_;
85	Snapshot* currentSnapshot_;
86
87	std::string dumpFilename_;
88	std::string outputFilename_;
89	int step_;
90	std::string selectionScript1_;
91	std::string selectionScript2_;
92	int nProcessed_;
93
94	private:
95
96	virtual void initalizeHistogram() {}
97	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2) =0;
98	virtual void processHistogram() = 0;
99	void processNonOverlapping(SelectionManager& sman1, SelectionManager& sman2);
100	void processOverlapping(SelectionManager& sman);
101
102	virtual void writeRdf() = 0;
103
104
105	SelectionEvaluator evaluator1_;
106	SelectionEvaluator evaluator2_;
107	SelectionManager seleMan1_;
108	SelectionManager seleMan2_;
109	SelectionManager sele1_minus_common_;
110	SelectionManager sele2_minus_common_;
111	SelectionManager common_;
112	int nPairs_;
113	};
114
115
116	}
117	#endif