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:	1879
Committed:	Sun Jun 16 15:15:42 2013 UTC (12 years, 4 months ago) by gezelter
File size:	3758 byte(s)
Log Message:	MERGE OpenMD development 1783:1878 into trunk
#	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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	* 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	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41	* Created by Xiuquan Sun on 05/09/06.
42	* @author Xiuquan Sun
43	* @version $Id$
44	*
45	*/
46	#ifndef APPLICATIONS_STATICPROPS_HXY_HPP
47	#define APPLICATIONS_STATICPROPS_HXY_HPP
48
49	#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	#define c_re(c) ((c)[0])
64	#define c_im(c) ((c)[1])
65	#endif
66	#endif
67
68	#include "applications/staticProps/RadialDistrFunc.hpp"
69	namespace OpenMD {
70
71	class Hxy : public StaticAnalyser {
72
73	public:
74	Hxy(SimInfo* info, const std::string& filename, const std::string& sele, int nbins_x, int nbins_y, int nrbins);
75	virtual ~Hxy();
76	int getnbins() {
77	return nbins_;
78	}
79
80	int getnBinsX() {
81	return nBinsX_;
82	}
83
84	int getnBinsY() {
85	return nBinsY_;
86	}
87
88	virtual void process();
89
90	private:
91
92	virtual void printSpectrum();
93
94	Snapshot* currentSnapshot_;
95
96	int nProcessed_;
97	std::string selectionScript_;
98	SelectionEvaluator evaluator_;
99	SelectionManager seleMan_;
100
101	int nBinsX_;
102	int nBinsY_;
103	int nbins_;
104	RealType dfreq;
105
106	std::vector<RealType> gridZ_;
107	std::vector<int> gridsample_;
108	std::vector< std::vector<RealType> > bin;
109	std::vector< std::vector<int> > samples;
110
111	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	std::vector<RealType> mag, newmag;
114
115	};
116
117	}
118	#endif
119
120
121