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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
#ifndef APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
#define APPLICATIONS_STATICPROPS_GOFRANGLE_HPP

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

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

    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:	2759
Committed:	Wed May 17 21:51:42 2006 UTC (18 years, 2 months ago) by tim
File size:	4040 byte(s)
Log Message:	Adding single precision capabilities to c++ side
#	User	Rev	Content
1	tim	1993	/*
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. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41	tim	1995	#ifndef APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
42			#define APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
43	tim	1993
44	tim	1995	#include "applications/staticProps/RadialDistrFunc.hpp"
45	tim	1993	namespace oopse {
46
47	gezelter	2204	class GofRAngle : public RadialDistrFunc {
48	tim	1993
49	gezelter	2204	public:
50	tim	2759	GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nangleBins);
51	tim	1993
52	gezelter	2204	int getNRBins() {
53			return nRBins_;
54			}
55	tim	1995
56	tim	2759	RealType getLength() {
57	gezelter	2204	return len_;
58			}
59	tim	2038
60	gezelter	2204	int getNAngleBins() {return nAngleBins_;}
61	tim	1994
62	gezelter	2204	private:
63	tim	1993
64	gezelter	2204	virtual void preProcess();
65			virtual void initalizeHistogram();
66			virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
67			virtual void processHistogram();
68	tim	1993
69	tim	2759	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) = 0;
70	tim	1993
71	gezelter	2204	virtual void writeRdf();
72	tim	1994
73	tim	2759	RealType deltaCosAngle_;
74	gezelter	2204	int nAngleBins_;
75	tim	2759	RealType len_;
76	gezelter	2204	int nRBins_;
77	tim	2759	RealType deltaR_;
78	tim	1993
79	gezelter	2204	std::vector<std::vector<int> > histogram_;
80	tim	2759	std::vector<std::vector<RealType> > avgGofr_;
81	gezelter	2204	int npairs_;
82			};
83	tim	1993
84
85	gezelter	2204	class GofRTheta : public GofRAngle {
86			public:
87	tim	2759	GofRTheta(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nangleBins)
88	gezelter	2204	: GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
89			setOutputName(getPrefix(filename) + ".gofrt");
90			}
91	tim	1995
92	gezelter	2204	private:
93	tim	1993
94	tim	2759	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
95	gezelter	2204	};
96	tim	1993
97
98	gezelter	2204	class GofROmega : public GofRAngle {
99			public:
100	tim	2759	GofROmega(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins, int nangleBins)
101	gezelter	2204	: GofRAngle (info, filename, sele1, sele2, len, nrbins, nangleBins) {
102			setOutputName(getPrefix(filename) + ".gofro");
103			}
104	tim	1995
105	gezelter	2204	private:
106	tim	2759	virtual RealType evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
107	gezelter	2204	};
108	tim	1993
109			}
110			#endif
111