Releases: douweschulte/pdbtbx
Releases · douweschulte/pdbtbx
v0.3.0 Primary Sequence Support
- 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
v0.2.1 Bug fixes and increased performance
- 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
ifHETATM
s do not correspond - Changed the implementation of the
.remove_*_by
functions to be 75% faster
v0.2.0 API changes and additions
- 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 calledparse
is renamed toopen
. - Rewrote
pdb.total_*_count()
as the previous version was inaccurate - Saved 21.4 MB in the published crate by ignoring certain files (thanks Byron!)
v0.1.5 Bug fix
- Finally fixed the full bug encountered in v0.1.3
v0.1.4 Bug fix (yanked)
- Fixed a bug in which strings that are too short cause setter functions of various character based properties of atoms/residues/chains to panic
v0.1.3 Bug fix (yanked)
- Fixed a mistake witch prevented valid characters from being used to set various character based properties of atoms/residues/chains
v0.1.2 Minor API additions and fixes
- 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
v0.1.1 Textual updates
Textual changes to documentation
v0.1.0 First release on crates.io
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.