--- trunk/OOPSE/libmdtools/Molecule.hpp 2003/04/08 12:44:18 475 +++ trunk/OOPSE/libmdtools/Molecule.hpp 2003/04/09 04:06:43 483 @@ -62,6 +62,8 @@ class Molecule{ (private) void moveCOM( double delta[3] ); double getCOMvel( double COMvel[3] ); + void atomicRollCall(int* molMembership); + private: int stampID; // the ID in the BASS component stamp array @@ -73,7 +75,7 @@ class Molecule{ (private) int nMembers; // .. . . . . . .atoms (legacy code) . . . int nExcludes; // . . . . .. .. excludes .. . . - int myIndex; // mostly just for debug + int myIndex; // mostly just for debug (and for making pressure calcs work) Atom** myAtoms; // the array of atoms Bond** myBonds; // arrays of all the short range interactions