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Comparing trunk/src/constraints/ConstraintPair.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 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 37 | Line 28
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, 24107 (2008).          
39 + * [4]  Vardeman & Gezelter, in progress (2009).                        
40   */
41  
42  
# Line 45 | Line 45
45  
46   #include "primitives/StuntDouble.hpp"
47   #include "constraints/ConstraintElem.hpp"
48 < namespace oopse {
48 > namespace OpenMD {
49  
50  
51    /**
# Line 56 | Line 56 | namespace oopse {
56  
57    public:
58  
59 <    ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2, double len)
59 >    ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2, RealType len)
60        : consElem1_(elem1), consElem2_(elem2), dist2(len*len) { }
61  
62      ~ConstraintPair() {
# Line 70 | Line 70 | namespace oopse {
70      ConstraintElem* getConsElem2() {return consElem2_;}
71  
72      bool isMoved() { return consElem1_->getMoved() || consElem2_->getMoved(); }        
73 <    double getConsDistSquare() {return dist2;}
73 >    RealType getConsDistSquare() {return dist2;}
74  
75    private:
76          
77      ConstraintElem* consElem1_;
78      ConstraintElem* consElem2_;        
79 <    double dist2;
79 >    RealType dist2;
80    };
81  
82   }

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