applications/staticProps/DensityPlot.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_DENSITYPLOT_HPP
#define APPLICATIONS_STATICPROPS_DENSITYPLOT_HPP
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "applications/staticProps/StaticAnalyser.hpp"

namespace oopse {

    class DensityPlot : public StaticAnalyser{
        public:
            DensityPlot(SimInfo* info, const std::string& filename, const std::string& sele, const std::string& cmSele,double len, int nrbins);
            virtual void process();

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

        private:
            Vector3d calcNewOrigin();
            
            void writeDensity();            

            Snapshot* currentSnapshot_;
            double len_;
            double halfLen_;
            int nRBins_;
            double deltaR_;                
            std::vector<int> histogram_; 
            std::vector<double> density_; 

            std::string selectionScript_;
            SelectionManager seleMan_;
            SelectionEvaluator evaluator_;
            std::string cmSelectionScript_;
            SelectionManager cmSeleMan_;
            SelectionEvaluator cmEvaluator_;

            
    };
}

#endif


Revision:	2257
Committed:	Mon Jun 13 18:25:30 2005 UTC (19 years ago) by tim
File size:	3400 byte(s)
Log Message:	working version of DensityPlot
#	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_DENSITYPLOT_HPP
42	#define APPLICATIONS_STATICPROPS_DENSITYPLOT_HPP
43	#include "selection/SelectionEvaluator.hpp"
44	#include "selection/SelectionManager.hpp"
45	#include "applications/staticProps/StaticAnalyser.hpp"
46
47	namespace oopse {
48
49	class DensityPlot : public StaticAnalyser{
50	public:
51	DensityPlot(SimInfo* info, const std::string& filename, const std::string& sele, const std::string& cmSele,double len, int nrbins);
52	virtual void process();
53
54	int getNRBins() {
55	return nRBins_;
56	}
57
58	double getLength() {
59	return len_;
60	}
61
62
63	private:
64	Vector3d calcNewOrigin();
65
66	void writeDensity();
67
68	Snapshot* currentSnapshot_;
69	double len_;
70	double halfLen_;
71	int nRBins_;
72	double deltaR_;
73	std::vector<int> histogram_;
74	std::vector<double> density_;
75
76	std::string selectionScript_;
77	SelectionManager seleMan_;
78	SelectionEvaluator evaluator_;
79	std::string cmSelectionScript_;
80	SelectionManager cmSeleMan_;
81	SelectionEvaluator cmEvaluator_;
82
83
84	};
85	}
86
87	#endif
88
89
90