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);

    int getNRBins() {
      return nRBins_; 
    }

    RealType getLength() {
      return len_;
    }

    int getNAngleBins() {return nAngleBins_;}
        
  private:

    virtual void preProcess();
    virtual void initializeHistogram();
    virtual void processHistogram();
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);

    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) = 0;

    virtual void writeRdf();

    RealType deltaCosAngle_;
    int nAngleBins_;
    RealType len_;
    int nRBins_;
    RealType deltaR_;
        
    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");
      }
        
  private:

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


  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");
      }
    
  private:
    virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);        
  };

}
#endif

Revision:	1850
Committed:	Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
File size:	4150 byte(s)
Log Message:	Fixed a widespread typo in the license
#	User	Rev	Content
1	tim	309	/*
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	309	* 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	309	* 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	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	tim	309	*/
42	tim	311	#ifndef APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
43			#define APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
44	tim	309
45	tim	311	#include "applications/staticProps/RadialDistrFunc.hpp"
46	gezelter	1390	namespace OpenMD {
47	tim	309
48	gezelter	507	class GofRAngle : public RadialDistrFunc {
49	tim	309
50	gezelter	507	public:
51	tim	963	GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nangleBins);
52	tim	309
53	gezelter	507	int getNRBins() {
54			return nRBins_;
55			}
56	tim	311
57	tim	963	RealType getLength() {
58	gezelter	507	return len_;
59			}
60	tim	354
61	gezelter	507	int getNAngleBins() {return nAngleBins_;}
62	tim	310
63	gezelter	507	private:
64	tim	309
65	gezelter	507	virtual void preProcess();
66	gezelter	1794	virtual void initializeHistogram();
67	xsun	1213	virtual void processHistogram();
68	gezelter	507	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
69	tim	309
70	tim	963	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) = 0;
71	tim	309
72	gezelter	507	virtual void writeRdf();
73	tim	310
74	tim	963	RealType deltaCosAngle_;
75	gezelter	507	int nAngleBins_;
76	tim	963	RealType len_;
77	gezelter	507	int nRBins_;
78	tim	963	RealType deltaR_;
79	tim	309
80	gezelter	507	std::vector<std::vector<int> > histogram_;
81	tim	963	std::vector<std::vector<RealType> > avgGofr_;
82	gezelter	507	int npairs_;
83			};
84	tim	309
85
86	gezelter	507	class GofRTheta : public GofRAngle {
87			public:
88	tim	963	GofRTheta(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nangleBins)
89	gezelter	507	: GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
90			setOutputName(getPrefix(filename) + ".gofrt");
91			}
92	tim	311
93	gezelter	507	private:
94	tim	309
95	tim	963	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
96	gezelter	507	};
97	tim	309
98
99	gezelter	507	class GofROmega : public GofRAngle {
100			public:
101	tim	963	GofROmega(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nangleBins)
102	gezelter	507	: GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
103			setOutputName(getPrefix(filename) + ".gofro");
104			}
105	tim	311
106	gezelter	507	private:
107	tim	963	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
108	gezelter	507	};
109	tim	309
110			}
111			#endif
112