--- trunk/OOPSE/libmdtools/Molecule.hpp 2004/05/11 20:33:41 1157 +++ trunk/OOPSE/libmdtools/Molecule.hpp 2004/05/12 16:38:45 1167 @@ -21,7 +21,6 @@ typedef struct{ int nTorsions; // .. . . .. . . torsions . . .. . . int nRigidBodies; // .. .. .. . rigid bodies ... .. int nOriented; // .. . . . .. . oriented atoms . . . - int nCutoffGroups; Atom** myAtoms; // the array of atoms Bond** myBonds; // arrays of all the short range interactions @@ -73,10 +72,6 @@ class Molecule{ (public) return i != myCutoffGroups.end()? *i : NULL; } - bool belongToCutoffGroup(int index){ - return cutoffAtomSet.find(index) != cutoffAtomSet.end()? true: false; - } - int getNCutoffGroups() {return nCutoffGroups;} void setStampID( int info ) {stampID = info;} @@ -115,7 +110,6 @@ class Molecule{ (public) vector myRigidBodies; vector myIntegrableObjects; vector myCutoffGroups; - set cutoffAtomSet; //global index of atoms belonging to cutoff group };