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:	2763
Committed:	Mon May 22 15:30:42 2006 UTC (18 years, 2 months ago) by xsun
File size:	3737 byte(s)
Log Message:	fixed the bugs of Hxy.cpp.
#	User	Rev	Content
1	xsun	2751	/*
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	xsun	2763	* @version $Id: Hxy.hpp,v 1.5 2006-05-22 15:30:42 xsun Exp $
48	xsun	2751	*
49			*/
50			#ifndef APPLICATIONS_STATICPROPS_HXY_HPP
51			#define APPLICATIONS_STATICPROPS_HXY_HPP
52
53	gezelter	2753	#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	xsun	2751	#define c_re(c) ((c)[0])
68			#define c_im(c) ((c)[1])
69	gezelter	2753	#endif
70			#endif
71	xsun	2751
72			#include "applications/staticProps/RadialDistrFunc.hpp"
73			namespace oopse {
74
75			class Hxy : public StaticAnalyser {
76
77	gezelter	2752	public:
78	xsun	2751	Hxy(SimInfo* info, const std::string& filename, const std::string& sele, int nbins_x, int nbins_y, int nrbins);
79	xsun	2763	virtual ~Hxy();
80	xsun	2751	int getnbins() {
81	gezelter	2752	return nbins_;
82	xsun	2751	}
83
84			int getnBinsX() {
85			return nBinsX_;
86			}
87	gezelter	2752
88	xsun	2751	int getnBinsY() {
89			return nBinsY_;
90			}
91	gezelter	2752
92	xsun	2751	virtual void process();
93
94	gezelter	2752	private:
95	xsun	2751
96			virtual void printSpectrum();
97	gezelter	2752
98	xsun	2751	Snapshot* currentSnapshot_;
99	gezelter	2752
100	xsun	2751	int nProcessed_;
101			std::string selectionScript_;
102			SelectionEvaluator evaluator_;
103			SelectionManager seleMan_;
104	gezelter	2752
105	xsun	2763	int nBinsX_;
106			int nBinsY_;
107	gezelter	2752	int nbins_;
108	tim	2759	RealType dfreq;
109	gezelter	2752
110	tim	2759	std::vector<RealType> gridZ_;
111	xsun	2751	std::vector<int> gridsample_;
112	tim	2759	std::vector< std::vector<RealType> > bin;
113	xsun	2751	std::vector< std::vector<int> > samples;
114	xsun	2763
115	tim	2759	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	xsun	2763	std::vector<RealType> mag, newmag;
118
119	xsun	2751	};
120
121			}
122			#endif
123
124
125