Hi,
Very soon I will merge the multi_structure branch into the 1.3 line.
In this branch, we have a new way of handling structural data which is
far more advanced than the current algorithm. There is now the
distinction between models and molecules. Different models are
defined as the same molecules but with different conformations.
Different molecules are defined within one model. The checks are not
so stringent so, for example, proteins with point mutations can be
loaded as the same molecule but as different models. Each model must
contain the same number of molecules, all with the same name.
The structure.load_pdb() user function has been modified to take
advantage of the new design. A series of different PDB files can now
be loaded as the same molecule, each in a different model. Or each
model in a PDB file loaded as different molecules of the same model.
The flexibility of relax's handling of structures is significantly
improved as this allows a single molecule of a single model to be
loaded into any molecule of any model. The mapping between the
structural data object and the molecule/residue/spin data structure is
now also much clearer. So for loading positional or vector
information from the structures, multiple positions or multiple
vectors are associated with the 'model' component. Multiple molecules
in the molecule/residue/spin data structure are associated with the
multiple molecules of a single model. This design is independent of
the source of the structural data and so can be used for new 3D
structural data files (CIF, etc.) when supported.
The only issue with these changes is that scripts using the
structure.load_pdb() user function may fail due to it's new design.
The fix is that the functions arguments will need to be appropriately
modified in the script.
Regards,
Edward
Here comes a big branch merge! The multi_structure branch.