applications/staticProps/GofXyz.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_GOFXYZ_HPP
#define APPLICATIONS_STATICPROPS_GOFXYZ_HPP

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

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

    int getNRBins() {
      return nRBins_;
    }
        
    double getLength() {
      return len_;
    }
        
  private:

    virtual void preProcess();
    void initalizeHistogram();
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
    virtual void writeRdf();
        
    //virtual void validateSelection1(SelectionManager& sman);
        
    double len_;
    double halfLen_;
    int nRBins_;
    double deltaR_;

    SelectionEvaluator evaluator3_;
    SelectionManager seleMan3_;
        
    std::vector<std::vector<std::vector<int> > > histogram_;

    std::map<int, RotMat3x3d> rotMats_;

  };


}
#endif

Revision:	507
Committed:	Fri Apr 15 22:04:00 2005 UTC (20 years, 6 months ago) by gezelter
File size:	3104 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	User	Rev	Content
1	tim	310	/*
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			#ifndef APPLICATIONS_STATICPROPS_GOFXYZ_HPP
42			#define APPLICATIONS_STATICPROPS_GOFXYZ_HPP
43
44	tim	311	#include "applications/staticProps/RadialDistrFunc.hpp"
45	tim	310	namespace oopse {
46
47	gezelter	507	class GofXyz : public RadialDistrFunc {
48	tim	310
49	gezelter	507	public:
50			GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1,
51			const std::string& sele2, const std::string& sele3,double len, int nrbins);
52	tim	310
53	gezelter	507	int getNRBins() {
54			return nRBins_;
55			}
56	tim	310
57	gezelter	507	double getLength() {
58			return len_;
59			}
60	tim	311
61	gezelter	507	private:
62	tim	310
63	gezelter	507	virtual void preProcess();
64			void initalizeHistogram();
65			virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
66			virtual void writeRdf();
67	tim	361
68	gezelter	507	//virtual void validateSelection1(SelectionManager& sman);
69	tim	361
70	gezelter	507	double len_;
71			double halfLen_;
72			int nRBins_;
73			double deltaR_;
74	tim	369
75	gezelter	507	SelectionEvaluator evaluator3_;
76			SelectionManager seleMan3_;
77	tim	310
78	gezelter	507	std::vector<std::vector<std::vector<int> > > histogram_;
79	tim	310
80	gezelter	507	std::map<int, RotMat3x3d> rotMats_;
81	tim	361
82	gezelter	507	};
83	tim	310
84
85			}
86			#endif
87