applications/staticProps/GofAngle2.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_GOFANGLE2_HPP
#define APPLICATIONS_STATICPROPS_GOFANGLE2_HPP

#include "applications/staticProps/RadialDistrFunc.hpp"
namespace OpenMD {

  class GofAngle2 : public RadialDistrFunc {
    
  public:
    GofAngle2(SimInfo* info, const std::string& filename, 
              const std::string& sele1, const std::string& sele2, 
              int nangleBins);
    GofAngle2(SimInfo* info, const std::string& filename, 
              const std::string& sele1, const std::string& sele2, 
              const std::string& sele3, int nangleBins);
   
    int getNAngleBins() {return nAngleBins_;}
        
  private:

    virtual void preProcess();
    virtual void processNonOverlapping( SelectionManager& sman1,
                                        SelectionManager& sman2);
    virtual void processOverlapping( SelectionManager& sman );
    virtual void initializeHistogram();
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2, 
                                  StuntDouble* sd3);
    virtual void processHistogram();

    virtual void writeRdf();


    RealType deltaCosAngle_;
    int nAngleBins_;
    bool doSele3_;

    SelectionManager seleMan3_;
    SelectionEvaluator evaluator3_;
    std::string selectionScript3_;
        
    std::vector<std::vector<int> > histogram_;
    std::vector<std::vector<int> > avgGofr_;
    int npairs_;
  };

}
#endif
Revision:	2023
Committed:	Thu Oct 2 14:35:14 2014 UTC (10 years, 6 months ago) by gezelter
File size:	3659 byte(s)
Log Message:	Added 3rd selection option for the 2d g(r) analyzers
#	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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	*
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, 234107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42	#ifndef APPLICATIONS_STATICPROPS_GOFANGLE2_HPP
43	#define APPLICATIONS_STATICPROPS_GOFANGLE2_HPP
44
45	#include "applications/staticProps/RadialDistrFunc.hpp"
46	namespace OpenMD {
47
48	class GofAngle2 : public RadialDistrFunc {
49
50	public:
51	GofAngle2(SimInfo* info, const std::string& filename,
52	const std::string& sele1, const std::string& sele2,
53	int nangleBins);
54	GofAngle2(SimInfo* info, const std::string& filename,
55	const std::string& sele1, const std::string& sele2,
56	const std::string& sele3, int nangleBins);
57
58	int getNAngleBins() {return nAngleBins_;}
59
60	private:
61
62	virtual void preProcess();
63	virtual void processNonOverlapping( SelectionManager& sman1,
64	SelectionManager& sman2);
65	virtual void processOverlapping( SelectionManager& sman );
66	virtual void initializeHistogram();
67	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
68	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2,
69	StuntDouble* sd3);
70	virtual void processHistogram();
71
72	virtual void writeRdf();
73
74
75	RealType deltaCosAngle_;
76	int nAngleBins_;
77	bool doSele3_;
78
79	SelectionManager seleMan3_;
80	SelectionEvaluator evaluator3_;
81	std::string selectionScript3_;
82
83	std::vector<std::vector<int> > histogram_;
84	std::vector<std::vector<int> > avgGofr_;
85	int npairs_;
86	};
87
88	}
89	#endif