applications/staticProps/GofRAngle.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_GOFRANGLE_HPP
#define APPLICATIONS_STATICPROPS_GOFRANGLE_HPP

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

  class GofRAngle : public RadialDistrFunc {
    
  public:
    GofRAngle(SimInfo* info, const std::string& filename, 
              const std::string& sele1, const std::string& sele2, 
              RealType len, int nrbins, int nangleBins);
    GofRAngle(SimInfo* info, const std::string& filename, 
              const std::string& sele1, const std::string& sele2, 
              const std::string& sele3, 
              RealType len, int nrbins, int nangleBins);

    int getNRBins() {
      return nRBins_; 
    }

    RealType getLength() {
      return len_;
    }

    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 processHistogram();
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2, 
                                  StuntDouble* sd3);
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) = 0;
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2, 
                                   StuntDouble* sd3) = 0;
    virtual void writeRdf();


    RealType deltaCosAngle_;
    int nAngleBins_;
    RealType len_;
    int nRBins_;
    RealType deltaR_;

    bool doSele3_;
    std::string selectionScript3_;
    SelectionManager seleMan3_;
    SelectionEvaluator evaluator3_;
        
    std::vector<std::vector<int> > histogram_;
    std::vector<std::vector<RealType> > avgGofr_;
    int npairs_;
  };


  class GofRTheta : public GofRAngle {
  public:
    GofRTheta(SimInfo* info, const std::string& filename, 
              const std::string& sele1, const std::string& sele2, 
              RealType len, int nrbins, int nangleBins)
      : GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
        setOutputName(getPrefix(filename) + ".gofrt");
      }
    GofRTheta(SimInfo* info, const std::string& filename, 
              const std::string& sele1, const std::string& sele2,
              const std::string& sele3,
              RealType len, int nrbins, int nangleBins)
      : GofRAngle (info, filename, sele1, sele2, sele3, len, nrbins, 
                   nangleBins) {
        setOutputName(getPrefix(filename) + ".gofrt");
      }
        
  private:

    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);        
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2, 
                                   StuntDouble* sd3);        
  };


  class GofROmega : public GofRAngle {
  public:
    GofROmega(SimInfo* info, const std::string& filename, 
              const std::string& sele1, const std::string& sele2, 
              RealType len, int nrbins, int nangleBins)
      : GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
        setOutputName(getPrefix(filename) + ".gofro");
      }
    GofROmega(SimInfo* info, const std::string& filename, 
              const std::string& sele1, const std::string& sele2,
              const std::string& sele3,
              RealType len, int nrbins, int nangleBins)
      : GofRAngle (info, filename, sele1, sele2, sele3, len, nrbins, 
                   nangleBins) {
        setOutputName(getPrefix(filename) + ".gofro");
      }
    
  private:
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);     
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2, 
                                   StuntDouble* sd3);        
   
  };

}
#endif

Revision:	2023
Committed:	Thu Oct 2 14:35:14 2014 UTC (10 years, 7 months ago) by gezelter
File size:	6064 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_GOFRANGLE_HPP
43	#define APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
44
45	#include "applications/staticProps/RadialDistrFunc.hpp"
46	namespace OpenMD {
47
48	class GofRAngle : public RadialDistrFunc {
49
50	public:
51	GofRAngle(SimInfo* info, const std::string& filename,
52	const std::string& sele1, const std::string& sele2,
53	RealType len, int nrbins, int nangleBins);
54	GofRAngle(SimInfo* info, const std::string& filename,
55	const std::string& sele1, const std::string& sele2,
56	const std::string& sele3,
57	RealType len, int nrbins, int nangleBins);
58
59	int getNRBins() {
60	return nRBins_;
61	}
62
63	RealType getLength() {
64	return len_;
65	}
66
67	int getNAngleBins() {return nAngleBins_;}
68
69	private:
70
71	virtual void preProcess();
72	virtual void processNonOverlapping( SelectionManager& sman1,
73	SelectionManager& sman2);
74	virtual void processOverlapping( SelectionManager& sman );
75
76	virtual void initializeHistogram();
77	virtual void processHistogram();
78	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
79	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2,
80	StuntDouble* sd3);
81	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) = 0;
82	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2,
83	StuntDouble* sd3) = 0;
84	virtual void writeRdf();
85
86
87	RealType deltaCosAngle_;
88	int nAngleBins_;
89	RealType len_;
90	int nRBins_;
91	RealType deltaR_;
92
93	bool doSele3_;
94	std::string selectionScript3_;
95	SelectionManager seleMan3_;
96	SelectionEvaluator evaluator3_;
97
98	std::vector<std::vector<int> > histogram_;
99	std::vector<std::vector<RealType> > avgGofr_;
100	int npairs_;
101	};
102
103
104	class GofRTheta : public GofRAngle {
105	public:
106	GofRTheta(SimInfo* info, const std::string& filename,
107	const std::string& sele1, const std::string& sele2,
108	RealType len, int nrbins, int nangleBins)
109	: GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
110	setOutputName(getPrefix(filename) + ".gofrt");
111	}
112	GofRTheta(SimInfo* info, const std::string& filename,
113	const std::string& sele1, const std::string& sele2,
114	const std::string& sele3,
115	RealType len, int nrbins, int nangleBins)
116	: GofRAngle (info, filename, sele1, sele2, sele3, len, nrbins,
117	nangleBins) {
118	setOutputName(getPrefix(filename) + ".gofrt");
119	}
120
121	private:
122
123	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
124	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2,
125	StuntDouble* sd3);
126	};
127
128
129	class GofROmega : public GofRAngle {
130	public:
131	GofROmega(SimInfo* info, const std::string& filename,
132	const std::string& sele1, const std::string& sele2,
133	RealType len, int nrbins, int nangleBins)
134	: GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
135	setOutputName(getPrefix(filename) + ".gofro");
136	}
137	GofROmega(SimInfo* info, const std::string& filename,
138	const std::string& sele1, const std::string& sele2,
139	const std::string& sele3,
140	RealType len, int nrbins, int nangleBins)
141	: GofRAngle (info, filename, sele1, sele2, sele3, len, nrbins,
142	nangleBins) {
143	setOutputName(getPrefix(filename) + ".gofro");
144	}
145
146	private:
147	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
148	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2,
149	StuntDouble* sd3);
150
151	};
152
153	}
154	#endif
155