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, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
#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() {}

    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:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3825 byte(s)
Log Message:	Creating busticated version of OpenMD
#	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			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	tim	306	*/
41			#ifndef APPLICATIONS_STATICPROPS_RADIALDISTRFUNC_HPP
42			#define APPLICATIONS_STATICPROPS_RADIALDISTRFUNC_HPP
43
44	tim	307	#include <string>
45	tim	306	#include <vector>
46
47			#include "selection/SelectionEvaluator.hpp"
48			#include "selection/SelectionManager.hpp"
49	tim	311	#include "utils/NumericConstant.hpp"
50	tim	543	#include "applications/staticProps/StaticAnalyser.hpp"
51
52	gezelter	1390	namespace OpenMD {
53	tim	306
54	gezelter	507	/**
55			* @class RadialDistrFunc
56			* @brief Radial Distribution Function
57			*/
58	tim	543	class RadialDistrFunc : public StaticAnalyser {
59	gezelter	507	public:
60			RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
61	tim	306
62	gezelter	507	virtual ~RadialDistrFunc() {}
63	tim	310
64	gezelter	507	void process();
65	tim	306
66
67
68	gezelter	507	protected:
69	tim	306
70	gezelter	507	virtual void preProcess() {}
71			virtual void postProcess() {}
72	tim	306
73	gezelter	507	int getNPairs() { return nPairs_;}
74	tim	347
75	gezelter	507	Snapshot* currentSnapshot_;
76	tim	310
77	gezelter	507	std::string selectionScript1_;
78			std::string selectionScript2_;
79			int nProcessed_;
80			SelectionManager seleMan1_;
81			SelectionManager seleMan2_;
82	tim	347
83	gezelter	507	private:
84	tim	306
85	gezelter	507	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	tim	306
91	gezelter	507	virtual void validateSelection1(SelectionManager& sman) {}
92			virtual void validateSelection2(SelectionManager& sman) {}
93			virtual void writeRdf() = 0;
94	tim	306
95
96	gezelter	507	SelectionEvaluator evaluator1_;
97			SelectionEvaluator evaluator2_;
98	tim	361
99	gezelter	507	SelectionManager sele1_minus_common_;
100			SelectionManager sele2_minus_common_;
101			SelectionManager common_;
102			int nPairs_;
103			};
104	tim	306
105
106			}
107			#endif