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"
#include "applications/staticProps/StaticAnalyser.hpp"

namespace oopse {

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

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


  protected:

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

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

    std::string selectionScript1_;
    std::string selectionScript2_;
    int nProcessed_;
    SelectionManager seleMan1_;
    SelectionManager seleMan2_;
        
  private:

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

    virtual void validateSelection1(SelectionManager& sman) {}
    virtual void validateSelection2(SelectionManager& sman) {}
    virtual void writeRdf() = 0;

        
    SelectionEvaluator evaluator1_;
    SelectionEvaluator evaluator2_;

    SelectionManager sele1_minus_common_;
    SelectionManager sele2_minus_common_;
    SelectionManager common_;        
    int nPairs_;
  };


}
#endif
Revision:	2240
Committed:	Thu May 26 22:45:00 2005 UTC (19 years, 1 month ago) by tim
File size:	3783 byte(s)
Log Message:	adding AtomNameVisitor to convert atom name to its base name; wrappingvisitor now wrap back to the center of the mass; adding P2OrderParameter into 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	#include "applications/staticProps/StaticAnalyser.hpp"
51
52	namespace oopse {
53
54	/**
55	* @class RadialDistrFunc
56	* @brief Radial Distribution Function
57	*/
58	class RadialDistrFunc : public StaticAnalyser {
59	public:
60	RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
61
62	virtual ~RadialDistrFunc() {}
63
64	void process();
65
66
67
68	protected:
69
70	virtual void preProcess() {}
71	virtual void postProcess() {}
72
73	int getNPairs() { return nPairs_;}
74
75	Snapshot* currentSnapshot_;
76
77	std::string selectionScript1_;
78	std::string selectionScript2_;
79	int nProcessed_;
80	SelectionManager seleMan1_;
81	SelectionManager seleMan2_;
82
83	private:
84
85	virtual void initalizeHistogram() {}
86	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2) =0;
87	virtual void processHistogram() {}
88	void processNonOverlapping(SelectionManager& sman1, SelectionManager& sman2);
89	void processOverlapping(SelectionManager& sman);
90
91	virtual void validateSelection1(SelectionManager& sman) {}
92	virtual void validateSelection2(SelectionManager& sman) {}
93	virtual void writeRdf() = 0;
94
95
96	SelectionEvaluator evaluator1_;
97	SelectionEvaluator evaluator2_;
98
99	SelectionManager sele1_minus_common_;
100	SelectionManager sele2_minus_common_;
101	SelectionManager common_;
102	int nPairs_;
103	};
104
105
106	}
107	#endif