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root/OpenMD/trunk/src/constraints/Rattle.hpp
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Comparing trunk/src/constraints/Rattle.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1981 by gezelter, Mon Apr 14 18:32:51 2014 UTC

# Line 35 | Line 35
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).                        
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 + #include "io/ConstraintWriter.hpp"
49 +
50   namespace OpenMD {
51  
52    /**
# Line 53 | Line 56 | namespace OpenMD {
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 77 | Line 81 | namespace OpenMD {
81      int maxConsIteration_;        
82      RealType consTolerance_;
83      RealType dt_;
84 <    Snapshot* currentSnapshot_;    
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 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1981 by gezelter, Mon Apr 14 18:32:51 2014 UTC

# Line 0 | Line 1
1 + Author Id Revision Date

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