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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 1981 by gezelter, Mon Apr 14 18:32:51 2014 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, 234107 (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 > #include "io/ConstraintWriter.hpp"
49  
50 + namespace OpenMD {
51 +
52    /**
53     * @class Rattle Rattle.hpp "constraints/Rattle.hpp"
54     * Velocity Verlet Constraint Algorithm
# Line 53 | Line 56 | namespace oopse {
56    class Rattle {
57    public:
58      enum ConsStatus{
59 <      consFail = -1,  //Constraint Fail
60 <      consSuccess = 0,  //constrain the pair by moving two elements
61 <      consAlready = 1}; //current pair is already constrained, do not need to move the elements
59 >      consFail = -1,   //Constraint Fail
60 >      consSuccess = 0, //constrain the pair by moving two elements
61 >      consAlready = 1  //current pair is already constrained, do not need to move the elements
62 >    };
63    
64      Rattle(SimInfo* info);
65      void constraintA();
# Line 64 | Line 68 | namespace oopse {
68      int getMaxConsIteration() { return maxConsIteration_; }
69      void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }
70  
71 <    double getConsTolerance() { return consTolerance_; }
72 <    void setConsTolerance(double tolerance) { consTolerance_ = tolerance;}        
71 >    RealType getConsTolerance() { return consTolerance_; }
72 >    void setConsTolerance(RealType tolerance) { consTolerance_ = tolerance;}        
73  
74    private:
75      typedef int (Rattle::*ConstraintPairFuncPtr)(ConstraintPair*);
# Line 75 | Line 79 | namespace oopse {
79  
80      SimInfo* info_;
81      int maxConsIteration_;        
82 <    double consTolerance_;
83 <    double dt_;
84 <    Snapshot* currentSnapshot_;    
82 >    RealType consTolerance_;
83 >    RealType dt_;
84 >    Snapshot* currentSnapshot_;  
85 >    bool doRattle_;
86 >    std::string constraintOutputFile_;
87 >    ConstraintWriter* constraintWriter_;
88 >    RealType constraintTime_;
89 >    RealType currConstraintTime_;
90    };
82 –
91   }
92   #endif

Comparing trunk/src/constraints/Rattle.hpp (property svn:keywords):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1981 by gezelter, Mon Apr 14 18:32:51 2014 UTC

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