Error converting system 1NCR: "The bioassembly has more than a transformation"

[dprada]

When the mmtf from the pdb id 1NCR is read, the code gives an error because there is more than a single transformation matrix for the bioassembly.

[dprada]

This is not exactly a bug. The point here is: how MolSysMT is going to work with bioassemblies?

When the pdb file is loaded, instead of the mmtf file, the asymetric unit solved by x-rays is loaded and shown with out any problem:

import molsysmt as msm
molecular_system = msm.convert('1NCR', to_form='1NCR.pdb')
molecular_system = msm.convert('1NCR.pdb', to_form='molsysmt.MolSys')
msm.info(molecular_system)
form | n_atoms | n_groups | n_components | n_chains | n_molecules | n_entities | n_waters | n_ions | n_small_molecules | n_peptides | n_proteins | n_frames
molsysmt.MolSys | 6717 | 1145 | 344 | 10 | 344 | 7 | 338 | 1 | 2 | 1 | 2 | 1

But the structure deposited in the PDB has a bioassembly proposed by the authors of the structure. And this information is in the mmtf file. Now the question is, how should MolSysMT proceed when this happens (with one or more bioasseblies in the mmtf). Should we by default load the most simple one (the unit) printing out a warning to let the user know that the system can be loaded choosing the assembly (with an additional input argument)? Or we should load the asymmetric unit in silence and that's all.

[dprada]

At this moment, Let's load from the mmtf file the asymmetric unit by default, printing out a warning about the existence of biological assemblies proposed. And let's solve the construction of the assemblies from the geometrical transformation in the mmtf file in the near future.

[dprada]

This issue can be closed since the main problem is now described in #33

[dprada]

Duplicate of #33