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, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
#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 initalizeHistogram();
    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:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 11 months ago) by gezelter
File size:	4082 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	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			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	tim	309	*/
41	tim	311	#ifndef APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
42			#define APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
43	tim	309
44	tim	311	#include "applications/staticProps/RadialDistrFunc.hpp"
45	gezelter	1390	namespace OpenMD {
46	tim	309
47	gezelter	507	class GofRAngle : public RadialDistrFunc {
48	tim	309
49	gezelter	507	public:
50	tim	963	GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nangleBins);
51	tim	309
52	gezelter	507	int getNRBins() {
53			return nRBins_;
54			}
55	tim	311
56	tim	963	RealType getLength() {
57	gezelter	507	return len_;
58			}
59	tim	354
60	gezelter	507	int getNAngleBins() {return nAngleBins_;}
61	tim	310
62	gezelter	507	private:
63	tim	309
64	gezelter	507	virtual void preProcess();
65			virtual void initalizeHistogram();
66	xsun	1213	virtual void processHistogram();
67	gezelter	507	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
68	tim	309
69	tim	963	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) = 0;
70	tim	309
71	gezelter	507	virtual void writeRdf();
72	tim	310
73	tim	963	RealType deltaCosAngle_;
74	gezelter	507	int nAngleBins_;
75	tim	963	RealType len_;
76	gezelter	507	int nRBins_;
77	tim	963	RealType deltaR_;
78	tim	309
79	gezelter	507	std::vector<std::vector<int> > histogram_;
80	tim	963	std::vector<std::vector<RealType> > avgGofr_;
81	gezelter	507	int npairs_;
82			};
83	tim	309
84
85	gezelter	507	class GofRTheta : public GofRAngle {
86			public:
87	tim	963	GofRTheta(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nangleBins)
88	gezelter	507	: GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
89			setOutputName(getPrefix(filename) + ".gofrt");
90			}
91	tim	311
92	gezelter	507	private:
93	tim	309
94	tim	963	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
95	gezelter	507	};
96	tim	309
97
98	gezelter	507	class GofROmega : public GofRAngle {
99			public:
100	tim	963	GofROmega(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nangleBins)
101	gezelter	507	: GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
102			setOutputName(getPrefix(filename) + ".gofro");
103			}
104	tim	311
105	gezelter	507	private:
106	tim	963	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
107	gezelter	507	};
108	tim	309
109			}
110			#endif
111