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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 457 by gezelter, Fri Apr 4 19:16:11 2003 UTC vs.
Revision 458 by gezelter, Fri Apr 4 19:47:19 2003 UTC

# Line 30 | Line 30 | class SimInfo{ (public)
30    unsigned int n_bends;    // number of bends
31    unsigned int n_torsions; // number of torsions
32    unsigned int n_oriented; // number of of atoms with orientation
33 +  unsigned int ndf;        // number of actual degrees of freedom
34 +  unsigned int ndfRaw;     // number of settable degrees of freedom
35  
36    unsigned int setTemp;   // boolean to set the temperature at each sampleTime
37  
# Line 102 | Line 104 | class SimInfo{ (public)
104      setFortranBoxSize = fBox;
105    }
106  
107 +  int getNDF();
108 +  int getNDFraw();
109 +
110    void setBox( double newBox[3] );
111    void getBox( double theBox[3] );
112  

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