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Comparing:
trunk/src/constraints/Rattle.hpp (file contents), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/constraints/Rattle.hpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# 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"
51 < * Velocity Verlet Constraint Algorithm
52 < */
53 < class Rattle {
54 <    public:
55 <        enum ConsStatus{
56 <            consFail = -1,  //Constraint Fail
57 <            consSuccess = 0,  //constrain the pair by moving two elements
58 <            consAlready = 1}; //current pair is already constrained, do not need to move the elements
49 >  /**
50 >   * @class Rattle Rattle.hpp "constraints/Rattle.hpp"
51 >   * Velocity Verlet Constraint Algorithm
52 >   */
53 >  class Rattle {
54 >  public:
55 >    enum ConsStatus{
56 >      consFail = -1,  //Constraint Fail
57 >      consSuccess = 0,  //constrain the pair by moving two elements
58 >      consAlready = 1}; //current pair is already constrained, do not need to move the elements
59    
60 <        Rattle(SimInfo* info);
61 <        void constraintA();
62 <        void constraintB();
60 >    Rattle(SimInfo* info);
61 >    void constraintA();
62 >    void constraintB();
63          
64 <        int getMaxConsIteration() { return maxConsIteration_; }
65 <        void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }
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*);
72 <        void doConstraint(ConstraintPairFuncPtr func);
73 <        int constraintPairA(ConstraintPair* consPair);
74 <        int constraintPairB(ConstraintPair* consPair);
70 >  private:
71 >    typedef int (Rattle::*ConstraintPairFuncPtr)(ConstraintPair*);
72 >    void doConstraint(ConstraintPairFuncPtr func);
73 >    int constraintPairA(ConstraintPair* consPair);
74 >    int constraintPairB(ConstraintPair* consPair);
75  
76 <        SimInfo* info_;
77 <        int maxConsIteration_;        
78 <        double consTolerance_;
79 <        double dt_;
80 <        Snapshot* currentSnapshot_;    
81 < };
76 >    SimInfo* info_;
77 >    int maxConsIteration_;        
78 >    RealType consTolerance_;
79 >    RealType dt_;
80 >    Snapshot* currentSnapshot_;    
81 >  };
82  
83   }
84   #endif

Comparing:
trunk/src/constraints/Rattle.hpp (property svn:keywords), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/constraints/Rattle.hpp (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

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