- Bundled version of HDF5 updated to 1.8.16.
- loopmodel-generated PDB or mmCIF files now contain extra header
information, including the values of any assessment scores.
- automodel-generated PDB or mmCIF files now list, for each template,
the sequence identity and the range of residues modeled.
- EM density maps used for purposes other than density.grid_search()
(e.g. use in Flex-EM) no longer have to be cubic.
- Chain breaks are now shown (if appropriate) when showing mismatches
between a sequence and a structure (SequenceMismatchError).
- Bugfix: if the alignment file does not specify chain IDs (usually the
case for all but the first chain) take them from the PDB file.
- Bugfix: don't overwrite molpdf and temperature factor info in
automodel/loopmodel output when using energy-based assessment scores
like DOPE or SOAP.
- Bugfix: handle residue numbers and insertion codes in mmCIF files
correctly so that mmCIF -> PDB file conversions work as expected
(previously residue numbers in output PDB files would come out left
aligned, rather than right aligned as is more typical for PDB).
- Bugfix: if there are multiple models in an mmCIF file, read the first
one encountered, not that with pdbx_PDB_model_num=1.