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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.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 + * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #ifndef CONSTRAINTS_RATTLE_HPP
# Line 44 | Line 45
45  
46   #include "brains/SimInfo.hpp"
47   #include "constraints/ConstraintPair.hpp"
48 < namespace oopse {
48 > namespace OpenMD {
49  
50 < /**
51 < * @class Rattle Rattle.hpp "constraints/Rattle.hpp"
52 < * Velocity Verlet Constraint Algorithm
53 < */
54 < class Rattle {
55 <    public:
56 <        enum ConsStatus{
57 <            consFail = -1,  //Constraint Fail
58 <            consSuccess = 0,  //constrain the pair by moving two elements
59 <            consAlready = 1}; //current pair is already constrained, do not need to move the elements
50 >  /**
51 >   * @class Rattle Rattle.hpp "constraints/Rattle.hpp"
52 >   * Velocity Verlet Constraint Algorithm
53 >   */
54 >  class Rattle {
55 >  public:
56 >    enum ConsStatus{
57 >      consFail = -1,  //Constraint Fail
58 >      consSuccess = 0,  //constrain the pair by moving two elements
59 >      consAlready = 1}; //current pair is already constrained, do not need to move the elements
60    
61 <        Rattle(SimInfo* info);
62 <        void constraintA();
63 <        void constraintB();
61 >    Rattle(SimInfo* info);
62 >    void constraintA();
63 >    void constraintB();
64          
65 <        int getMaxConsIteration() { return maxConsIteration_; }
66 <        void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }
65 >    int getMaxConsIteration() { return maxConsIteration_; }
66 >    void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }
67  
68 <        double getConsTolerance() { return consTolerance_; }
69 <        void setConsTolerance(double tolerance) { consTolerance_ = tolerance;}        
68 >    RealType getConsTolerance() { return consTolerance_; }
69 >    void setConsTolerance(RealType tolerance) { consTolerance_ = tolerance;}        
70  
71 <    private:
72 <        typedef int (Rattle::*ConstraintPairFuncPtr)(ConstraintPair*);
73 <        void doConstraint(ConstraintPairFuncPtr func);
74 <        int constraintPairA(ConstraintPair* consPair);
75 <        int constraintPairB(ConstraintPair* consPair);
71 >  private:
72 >    typedef int (Rattle::*ConstraintPairFuncPtr)(ConstraintPair*);
73 >    void doConstraint(ConstraintPairFuncPtr func);
74 >    int constraintPairA(ConstraintPair* consPair);
75 >    int constraintPairB(ConstraintPair* consPair);
76  
77 <        SimInfo* info_;
78 <        int maxConsIteration_;        
79 <        double consTolerance_;
80 <        double dt_;
81 <        Snapshot* currentSnapshot_;    
82 < };
77 >    SimInfo* info_;
78 >    int maxConsIteration_;        
79 >    RealType consTolerance_;
80 >    RealType dt_;
81 >    Snapshot* currentSnapshot_;  
82 >    bool doRattle_;
83 >  };
84  
85   }
86   #endif

Comparing trunk/src/constraints/Rattle.hpp (property svn:keywords):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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