pdbtbx

• Added support for parsing and validating DBREF/SEQADV/SEQRES/MODRES
• Added saving of MODRES records, the other primary structure sections will follow soon
• Added differential saving, which changes the output based on the StrictnessLevel provided
• Redefined overlaps function on Atoms, the calculation was faulty before
• Added distance function between two Atoms
• Removed renumber on save

• Exported save_raw was created in v0.2.0 but not accessible
• Added ENDMDL records after model definitions while saving making saved ensemble files valid in other software
• Extended warnings for validation of ensemble files, it will now generate a LooseWarning if HETATMs do not correspond
• Changed the implementation of the .remove_*_by functions to be 75% faster

• Made add_child methods for model/chain/residue public.
• Extended saving it now validates and renumbers the given PDB. It fails upon generation of validation errors, while the user can specify the error levels to allow
• Added save_raw to save to a BufWriter. This function is called save_raw.
• Extended parser error generation and handling. It now fails upon generation of errors, while the user can specify the error levels to allow
• Added parser from BufReader. This function is called parse and the function previously called parse is renamed to open.
• Rewrote pdb.total_*_count() as the previous version was inaccurate
• Saved 21.4 MB in the published crate by ignoring certain files (thanks Byron!)

• Finally fixed the full bug encountered in v0.1.3

• Fixed a bug in which strings that are too short cause setter functions of various character based properties of atoms/residues/chains to panic

• Fixed a mistake witch prevented valid characters from being used to set various character based properties of atoms/residues/chains

• Added .join() on PDB.
• Added atomic data lookup (number & radius) on Atoms
• Added .overlaps() function to Atom, which uses the atomic radius to determine if two atoms overlap
• Added support for the MASTER PDB Record both while reading and saving
• Fixed the behaviour of .join() on Model/Chain/Residue

Textual changes to documentation

The first version is released on crates.io. This version is already capable of a large part of the PDB format, but future versions will add even more capabilities. The crate can be found here https://crates.io/crates/pdbtbx.