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. 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, 234107 (2008).          
 * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 *  Created by Xiuquan Sun on 05/09/06.
 *  @author  Xiuquan Sun
 *  @version $Id$
 *
 */
#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 OpenMD {
  
  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:	1850
Committed:	Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
File size:	3758 byte(s)
Log Message:	Fixed a widespread typo in the license
#	User	Rev	Content
1	xsun	955	/*
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	xsun	955	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	xsun	955	* 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			*
32	gezelter	1390	* 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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41	xsun	955	* Created by Xiuquan Sun on 05/09/06.
42			* @author Xiuquan Sun
43	gezelter	1442	* @version $Id$
44	xsun	955	*
45			*/
46			#ifndef APPLICATIONS_STATICPROPS_HXY_HPP
47			#define APPLICATIONS_STATICPROPS_HXY_HPP
48
49	gezelter	957	#include "config.h"
50
51			#if defined(HAVE_FFTW_H) \|\| defined(HAVE_DFFTW_H) \|\| defined(HAVE_FFTW3_H)
52
53			#ifdef HAVE_FFTW_H
54			#include <fftw.h>
55			#endif
56
57			#ifdef HAVE_DFFTW_H
58			#include <dfftw.h>
59			#endif
60
61			#ifdef HAVE_FFTW3_H
62			#include <fftw3.h>
63	xsun	955	#define c_re(c) ((c)[0])
64			#define c_im(c) ((c)[1])
65	gezelter	957	#endif
66			#endif
67	xsun	955
68			#include "applications/staticProps/RadialDistrFunc.hpp"
69	gezelter	1390	namespace OpenMD {
70	xsun	955
71			class Hxy : public StaticAnalyser {
72
73	gezelter	956	public:
74	xsun	955	Hxy(SimInfo* info, const std::string& filename, const std::string& sele, int nbins_x, int nbins_y, int nrbins);
75	xsun	967	virtual ~Hxy();
76	xsun	955	int getnbins() {
77	gezelter	956	return nbins_;
78	xsun	955	}
79
80			int getnBinsX() {
81			return nBinsX_;
82			}
83	gezelter	956
84	xsun	955	int getnBinsY() {
85			return nBinsY_;
86			}
87	gezelter	956
88	xsun	955	virtual void process();
89
90	gezelter	956	private:
91	xsun	955
92			virtual void printSpectrum();
93	gezelter	956
94	xsun	955	Snapshot* currentSnapshot_;
95	gezelter	956
96	xsun	955	int nProcessed_;
97			std::string selectionScript_;
98			SelectionEvaluator evaluator_;
99			SelectionManager seleMan_;
100	gezelter	956
101	xsun	967	int nBinsX_;
102			int nBinsY_;
103	gezelter	956	int nbins_;
104	tim	963	RealType dfreq;
105	gezelter	956
106	tim	963	std::vector<RealType> gridZ_;
107	xsun	955	std::vector<int> gridsample_;
108	tim	963	std::vector< std::vector<RealType> > bin;
109	xsun	955	std::vector< std::vector<int> > samples;
110	xsun	967
111	tim	963	std::vector<RealType> sum_bin, sum_bin_sq, avg_bin, avg_bin_sq;
112			std::vector<RealType> errbin_sum, errbin_sum_sq, errbin, errbin_sq;
113	xsun	967	std::vector<RealType> mag, newmag;
114
115	xsun	955	};
116
117			}
118			#endif
119
120
121