On Dec 16, 2008, at 11:40 AM, Dina Schneidman wrote:
Hi,
is there any reason that ResidueTypes and AtomTypes are defined as
static variables, rather than enum?
Having them as static variables means you have a proper type
associated with the identifiers, which is kind of nice. It also means
that you can add your own residue names and have the mapping to a
string accessible to i/o code.
what is the best way to map between ResidueType and the PDB residue
name string and the same for atoms?
ResidueType("pdbname") should work for now. Same for AtomType.
I think I should add a function residue_type_from_pdb_name and
atom_type_from_pdb_name to provide a cleaner and clearer route. I'll
check in such code shortly.