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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
#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 OpenMD {

  /**
   * @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() {}
    virtual void processNonOverlapping(SelectionManager& sman1, 
                                       SelectionManager& sman2);
    virtual void processOverlapping(SelectionManager& sman);

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

    std::string selectionScript1_;
    std::string selectionScript2_;
    int nProcessed_;
    SelectionEvaluator evaluator1_;
    SelectionEvaluator evaluator2_;

    SelectionManager seleMan1_;
    SelectionManager seleMan2_;
    SelectionManager sele1_minus_common_;
    SelectionManager sele2_minus_common_;
    SelectionManager common_;        
        
  private:

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

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


}
#endif
Revision:	2023
Committed:	Thu Oct 2 14:35:14 2014 UTC (10 years, 7 months ago) by gezelter
File size:	3969 byte(s)
Log Message:	Added 3rd selection option for the 2d g(r) analyzers
#	User	Rev	Content
1	tim	306	/*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	tim	306	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	306	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	tim	306	*/
42			#ifndef APPLICATIONS_STATICPROPS_RADIALDISTRFUNC_HPP
43			#define APPLICATIONS_STATICPROPS_RADIALDISTRFUNC_HPP
44
45	tim	307	#include <string>
46	tim	306	#include <vector>
47
48			#include "selection/SelectionEvaluator.hpp"
49			#include "selection/SelectionManager.hpp"
50	tim	311	#include "utils/NumericConstant.hpp"
51	tim	543	#include "applications/staticProps/StaticAnalyser.hpp"
52
53	gezelter	1390	namespace OpenMD {
54	tim	306
55	gezelter	507	/**
56			* @class RadialDistrFunc
57			* @brief Radial Distribution Function
58			*/
59	tim	543	class RadialDistrFunc : public StaticAnalyser {
60	gezelter	507	public:
61	gezelter	2023	RadialDistrFunc(SimInfo* info, const std::string& filename,
62			const std::string& sele1, const std::string& sele2);
63	tim	306
64	gezelter	507	virtual ~RadialDistrFunc() {}
65	tim	310
66	gezelter	507	void process();
67	tim	306
68
69
70	gezelter	507	protected:
71	tim	306
72	gezelter	507	virtual void preProcess() {}
73			virtual void postProcess() {}
74	gezelter	2023	virtual void processNonOverlapping(SelectionManager& sman1,
75			SelectionManager& sman2);
76			virtual void processOverlapping(SelectionManager& sman);
77	tim	306
78	gezelter	507	int getNPairs() { return nPairs_;}
79	tim	347
80	gezelter	507	Snapshot* currentSnapshot_;
81	tim	310
82	gezelter	507	std::string selectionScript1_;
83			std::string selectionScript2_;
84			int nProcessed_;
85	gezelter	2023	SelectionEvaluator evaluator1_;
86			SelectionEvaluator evaluator2_;
87
88	gezelter	507	SelectionManager seleMan1_;
89			SelectionManager seleMan2_;
90	gezelter	2023	SelectionManager sele1_minus_common_;
91			SelectionManager sele2_minus_common_;
92			SelectionManager common_;
93	tim	347
94	gezelter	507	private:
95	tim	306
96	jmichalk	1785	virtual void initializeHistogram() {}
97	gezelter	507	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2) =0;
98			virtual void processHistogram() {}
99	tim	306
100	gezelter	507	virtual void validateSelection1(SelectionManager& sman) {}
101			virtual void validateSelection2(SelectionManager& sman) {}
102			virtual void writeRdf() = 0;
103	tim	306
104	gezelter	507	int nPairs_;
105			};
106	tim	306
107
108			}
109			#endif