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root/OpenMD/trunk/src/constraints/Rattle.hpp
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Comparing trunk/src/constraints/Rattle.hpp (file contents):
Revision 1980 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 1981 by gezelter, Mon Apr 14 18:32:51 2014 UTC

# Line 45 | 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 54 | 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 80 | Line 83 | namespace OpenMD {
83      RealType dt_;
84      Snapshot* currentSnapshot_;  
85      bool doRattle_;
86 +    std::string constraintOutputFile_;
87 +    ConstraintWriter* constraintWriter_;
88 +    RealType constraintTime_;
89 +    RealType currConstraintTime_;
90    };
84 –
91   }
92   #endif

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