--- trunk/OOPSE/libmdtools/SimInfo.hpp 2003/04/04 19:16:11 457 +++ trunk/OOPSE/libmdtools/SimInfo.hpp 2003/04/04 19:47:19 458 @@ -30,6 +30,8 @@ class SimInfo{ (public) unsigned int n_bends; // number of bends unsigned int n_torsions; // number of torsions unsigned int n_oriented; // number of of atoms with orientation + unsigned int ndf; // number of actual degrees of freedom + unsigned int ndfRaw; // number of settable degrees of freedom unsigned int setTemp; // boolean to set the temperature at each sampleTime @@ -102,6 +104,9 @@ class SimInfo{ (public) setFortranBoxSize = fBox; } + int getNDF(); + int getNDFraw(); + void setBox( double newBox[3] ); void getBox( double theBox[3] );