--- trunk/OOPSE/libmdtools/Molecule.hpp 2003/03/26 21:50:33 412 +++ trunk/OOPSE/libmdtools/Molecule.hpp 2003/03/26 23:14:02 416 @@ -4,6 +4,7 @@ #include "Atom.hpp" #include "SRI.hpp" #include "MoleculeStamp.hpp" +#include "Exclude.hpp" typedef struct{ @@ -11,10 +12,9 @@ typedef struct{ int nAtoms; // the number of atoms in the molecule int nBonds; // ... .. .. . .bonds .. .. . . . . int nBends; // . . . . .. . .bends . . . . .. . - int nTorsions // .. . . .. . . torsions . . .. . . - int nOriented; // .. . . . .. . oreineted atoms . . . + int nTorsions; // .. . . .. . . torsions . . .. . . + int nOriented; // .. . . . .. . oriented atoms . . . - Atom** myAtoms; // the array of atoms Exclude** myExcludes;// the array of Excluded pairs Bond** myBonds; // arrays of all the short range interactions @@ -50,9 +50,9 @@ class Molecule{ (private) int nAtoms; // the number of atoms in the molecule int nBonds; // ... .. .. . .bonds .. .. . . . . int nBends; // . . . . .. . .bends . . . . .. . - int nTorsions // .. . . .. . . torsions . . .. . . - int nOriented; // .. . . . .. . oreineted atoms . . . - + int nTorsions; // .. . . .. . . torsions . . .. . . + int nOriented; // .. . . . .. . oriented atoms . . . + int nMembers; Atom** myAtoms; // the array of atoms Bond** myBonds; // arrays of all the short range interactions