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Comparing trunk/src/applications/staticProps/BOPofR.hpp (file contents):
Revision 1128 by chuckv, Wed Apr 11 23:27:20 2007 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 < *  BondOrderParameter.hpp
33 < *  OOPSE-4
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   *
41   *  Created by J. Daniel Gezelter on 09/26/06
42   *  @author  J. Daniel Gezelter
43 < *  @version $Id: BOPofR.hpp,v 1.1 2007-04-11 23:27:20 chuckv Exp $
43 > *  @version $Id: BOPofR.hpp,v 1.3 2009-11-25 20:01:59 gezelter Exp $
44   *
45   */
46  
# Line 56 | Line 53
53   #include "math/SphericalHarmonic.hpp"
54   #include "math/Wigner3jm_interface.h"
55  
56 < namespace oopse {
56 > namespace OpenMD {
57  
58    /**
59     * @class BondOrderParameter
# Line 107 | Line 104 | namespace oopse {
104      SelectionEvaluator evaluator_;          
105              
106      RealType rCut_;
107 <    static const int lMax_ = 12;
107 >    static const int lMax_ = 6;
108      int frameCounter_;
109      int nBins_;
110          RealType len_;
# Line 117 | Line 114 | namespace oopse {
114      std::map<std::pair<int,int>,int> m2Max;
115      std::map<std::pair<int,int>,std::vector<RealType> > w3j;
116    
117 <    std::vector<std::vector<int> > RCount_;
118 <    std::vector<std::vector<RealType> > WofR_;
119 <    std::vector<std::vector<RealType> > QofR_;
117 >    std::vector<int> RCount_;
118 >    std::vector<int>  WofR_;
119 >    std::vector<int> QofR_;
120    };
121   }
122  

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