ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/applications/staticProps/Hxy.hpp
(Generate patch)

Comparing trunk/src/applications/staticProps/Hxy.hpp (file contents):
Revision 957 by gezelter, Tue May 16 20:38:23 2006 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
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
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
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.
# Line 38 | Line 29
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, 24107 (2008).          
39 + * [4]  Vardeman & Gezelter, in progress (2009).                        
40   *
42 – *  hxy.hpp
43 – *  OOPSE-2.0
44 – *
41   *  Created by Xiuquan Sun on 05/09/06.
42   *  @author  Xiuquan Sun
43 < *  @version $Id: Hxy.hpp,v 1.3 2006-05-16 20:38:23 gezelter Exp $
43 > *  @version $Id: Hxy.hpp,v 1.6 2009-11-25 20:01:59 gezelter Exp $
44   *
45   */
46   #ifndef APPLICATIONS_STATICPROPS_HXY_HPP
# Line 70 | Line 66
66   #endif
67  
68   #include "applications/staticProps/RadialDistrFunc.hpp"
69 < namespace oopse {
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 <    
75 >    virtual ~Hxy();
76      int getnbins() {
77        return nbins_;
78      }
# Line 102 | Line 98 | namespace oopse {
98      SelectionEvaluator evaluator_;
99      SelectionManager seleMan_;
100      
101 <    double nBinsX_;
102 <    double nBinsY_;
101 >    int nBinsX_;
102 >    int nBinsY_;
103      int nbins_;
104 <    double dfreq;
104 >    RealType dfreq;
105      
106 <    std::vector<double> gridZ_;
106 >    std::vector<RealType> gridZ_;
107      std::vector<int> gridsample_;
108 <    std::vector< std::vector<double> > bin;
108 >    std::vector< std::vector<RealType> > bin;
109      std::vector< std::vector<int> > samples;
110 <    std::vector<double> sum_bin, sum_bin_sq, avg_bin, avg_bin_sq;
111 <    std::vector<double> errbin_sum, errbin_sum_sq, errbin, errbin_sq;
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   }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines