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Comparing trunk/src/constraints/Rattle.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   #ifndef CONSTRAINTS_RATTLE_HPP
# Line 44 | Line 44
44  
45   #include "brains/SimInfo.hpp"
46   #include "constraints/ConstraintPair.hpp"
47 < namespace oopse {
47 > namespace OpenMD {
48  
49    /**
50     * @class Rattle Rattle.hpp "constraints/Rattle.hpp"
# Line 64 | Line 64 | namespace oopse {
64      int getMaxConsIteration() { return maxConsIteration_; }
65      void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }
66  
67 <    double getConsTolerance() { return consTolerance_; }
68 <    void setConsTolerance(double tolerance) { consTolerance_ = tolerance;}        
67 >    RealType getConsTolerance() { return consTolerance_; }
68 >    void setConsTolerance(RealType tolerance) { consTolerance_ = tolerance;}        
69  
70    private:
71      typedef int (Rattle::*ConstraintPairFuncPtr)(ConstraintPair*);
# Line 75 | Line 75 | namespace oopse {
75  
76      SimInfo* info_;
77      int maxConsIteration_;        
78 <    double consTolerance_;
79 <    double dt_;
78 >    RealType consTolerance_;
79 >    RealType dt_;
80      Snapshot* currentSnapshot_;    
81    };
82  

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