public static bool[][] GetInterChainContactBools(IStructure structure) { // Identify inter-chain contacts and then map all aas in the structure to true/false Selection contactAas = Clash.GetContactSelection(structure.ToArray()); bool[][] contacts = structure.Select(chain => chain.Select(aa => contactAas.Aas.Contains(aa)).ToArray()).ToArray(); return(contacts); }
public static Selection GetContacts(IStructure structure) { Selection selection = Clash.GetContactSelection(structure.ToArray()); return(selection); }