--- trunk/mdtools/headers/Atom.hpp 2003/01/08 21:53:53 224 +++ trunk/mdtools/headers/Atom.hpp 2003/01/08 21:54:20 225 @@ -77,6 +77,9 @@ class Atom{ (public) char *getType() {return c_name;} void setType(char * name) {strcpy(c_name,name);} + + int getIdent( void ) { return ident; } + void setIdent( int info ) { ident = info; } void set_n_hydrogens( int n_h ) {c_n_hyd = n_h;} int get_n_hydrogens() const {return c_n_hyd;} @@ -109,6 +112,7 @@ class Atom{ (public) int offsetX, offsetY, offsetZ; char c_name[100]; /* it's name */ + int ident; // it's unique numeric identity. int c_n_hyd; // the number of hydrogens bonded to the atom