applications/staticProps/Hxy.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.
 *
 *
 *  hxy.hpp
 *  OOPSE-2.0
 *
 *  Created by Xiuquan Sun on 05/09/06.
 *  @author  Xiuquan Sun
 *  @version $Id: Hxy.hpp,v 1.5 2006-05-22 15:30:42 xsun Exp $
 *
 */
#ifndef APPLICATIONS_STATICPROPS_HXY_HPP
#define APPLICATIONS_STATICPROPS_HXY_HPP

#include "config.h"

#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)

#ifdef HAVE_FFTW_H
#include <fftw.h>
#endif

#ifdef HAVE_DFFTW_H
#include <dfftw.h>
#endif

#ifdef HAVE_FFTW3_H
#include <fftw3.h>
#define c_re(c) ((c)[0])
#define c_im(c) ((c)[1])
#endif
#endif

#include "applications/staticProps/RadialDistrFunc.hpp"
namespace oopse {
  
  class Hxy : public StaticAnalyser {
    
  public:
    Hxy(SimInfo* info, const std::string& filename, const std::string& sele, int nbins_x, int nbins_y, int nrbins);
    virtual ~Hxy();
    int getnbins() {
      return nbins_; 
    }
    
    int getnBinsX() {
      return nBinsX_;
    }
    
    int getnBinsY() {
      return nBinsY_;
    }
    
    virtual void process();
    
  private:
    
    virtual void printSpectrum();
        
    Snapshot* currentSnapshot_;
    
    int nProcessed_;
    std::string selectionScript_;
    SelectionEvaluator evaluator_;
    SelectionManager seleMan_;
    
    int nBinsX_;
    int nBinsY_;
    int nbins_; 
    RealType dfreq;
    
    std::vector<RealType> gridZ_;
    std::vector<int> gridsample_;
    std::vector< std::vector<RealType> > bin;
    std::vector< std::vector<int> > samples;

    std::vector<RealType> sum_bin, sum_bin_sq, avg_bin, avg_bin_sq;
    std::vector<RealType> errbin_sum, errbin_sum_sq, errbin, errbin_sq;
    std::vector<RealType> mag, newmag;

  };
  
}
#endif


Revision:	967
Committed:	Mon May 22 15:30:42 2006 UTC (19 years, 5 months ago) by xsun
File size:	3737 byte(s)
Log Message:	fixed the bugs of Hxy.cpp.
#	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. 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	*
42	* hxy.hpp
43	* OOPSE-2.0
44	*
45	* Created by Xiuquan Sun on 05/09/06.
46	* @author Xiuquan Sun
47	* @version $Id: Hxy.hpp,v 1.5 2006-05-22 15:30:42 xsun Exp $
48	*
49	*/
50	#ifndef APPLICATIONS_STATICPROPS_HXY_HPP
51	#define APPLICATIONS_STATICPROPS_HXY_HPP
52
53	#include "config.h"
54
55	#if defined(HAVE_FFTW_H) \|\| defined(HAVE_DFFTW_H) \|\| defined(HAVE_FFTW3_H)
56
57	#ifdef HAVE_FFTW_H
58	#include <fftw.h>
59	#endif
60
61	#ifdef HAVE_DFFTW_H
62	#include <dfftw.h>
63	#endif
64
65	#ifdef HAVE_FFTW3_H
66	#include <fftw3.h>
67	#define c_re(c) ((c)[0])
68	#define c_im(c) ((c)[1])
69	#endif
70	#endif
71
72	#include "applications/staticProps/RadialDistrFunc.hpp"
73	namespace oopse {
74
75	class Hxy : public StaticAnalyser {
76
77	public:
78	Hxy(SimInfo* info, const std::string& filename, const std::string& sele, int nbins_x, int nbins_y, int nrbins);
79	virtual ~Hxy();
80	int getnbins() {
81	return nbins_;
82	}
83
84	int getnBinsX() {
85	return nBinsX_;
86	}
87
88	int getnBinsY() {
89	return nBinsY_;
90	}
91
92	virtual void process();
93
94	private:
95
96	virtual void printSpectrum();
97
98	Snapshot* currentSnapshot_;
99
100	int nProcessed_;
101	std::string selectionScript_;
102	SelectionEvaluator evaluator_;
103	SelectionManager seleMan_;
104
105	int nBinsX_;
106	int nBinsY_;
107	int nbins_;
108	RealType dfreq;
109
110	std::vector<RealType> gridZ_;
111	std::vector<int> gridsample_;
112	std::vector< std::vector<RealType> > bin;
113	std::vector< std::vector<int> > samples;
114
115	std::vector<RealType> sum_bin, sum_bin_sq, avg_bin, avg_bin_sq;
116	std::vector<RealType> errbin_sum, errbin_sum_sq, errbin, errbin_sq;
117	std::vector<RealType> mag, newmag;
118
119	};
120
121	}
122	#endif
123
124
125