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v0.8.0 release
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douweschulte committed Nov 18, 2021
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16 changes: 6 additions & 10 deletions README.md
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![Compile & Test](https://github.com/nonnominandus/rust-pdb/workflows/Compile%20&%20Test/badge.svg)
[![Coverage Status](https://coveralls.io/repos/github/nonnominandus/pdbtbx/badge.svg?branch=master)](https://coveralls.io/github/nonnominandus/pdbtbx?branch=master)
[![Crates.io](https://img.shields.io/crates/v/pdbtbx.svg)](https://crates.io/crates/pdbtbx)
[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4671031.svg)](https://doi.org/10.5281/zenodo.4671031)

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The features where support is planned are planned to be included in the 1.0 release. The features where support is envisioned are candidates to be included, but not necessarily in the 1.0 release. The features which are planned are thought to be unnecessary for atomic data computations on theses files. If any of these are really needed for your use case please raise an issue then we can discuss its inclusion. Also if you need a feature that is 'planned' or 'envisioned' feel free to raise an issue to guide development to spots where it can make a real life impact.

## Latest update
### v0.7.0 'Ecosystem integration'
* Added parallel iterators based on [Rayon](https://crates.io/crates/rayon) (Thanks to DocKDE)
* Added support for generating r*trees from [Rstar](https://crates.io/crates/rstar), this has to be opted in by using the feature `rstar`
* Added support for serialization using [Serde](https://crates.io/crates/serde), this has to be opted in using the feature `serde`
* Added a new struct `AtomWithHierarchy` to have access to the containing layers of an atom in an easy way and added functions to generate and work with this struct
* Added `binary_find_atom` to all hierarchies to find atoms in less time
* Added more names for amino acids and backbone atoms (Thanks to DocKDE)
* Added support for bonds (can only read Disulfide bonds from PDBs for now)
* And many more small fixes and docs updates
### v0.8.0 'All the hierarchy'
* Added support for residue serial numbers over 9999 and atom serial numbers over 99999 for PDB files. (Thanks to DocKDE)
* Changed argument type of `save_pdb` from `PDB` to `&PDB`. (Thanks to DocKDE)
* Allow lack of chain name in PDB files. (Thanks to DocKDE)
* Added mutable structs to extend the use of `AtomWithHierarchy` alongside a refactor which created a struct for every hierarchy level. See the docs for more information.
* Removed `Atom.pos_array()` and moved the `rstar::rtree` to use `(f64, f64, f64)` instead of `[f64; 3]`. This was made possible by the adoption of tuples as points in rstar.

Also see [changelog](https://github.com/nonnominandus/pdbtbx/blob/master/changelog.md).

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8 changes: 4 additions & 4 deletions changelog.md
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# Changelog
All versions are properly annotated on [github](https://github.com/nonnominandus/pdbtbx/releases) so there the source code for each version can be retrieved.

### upcoming v0.8.0
* Added support for residue serial numbers over 9999 and atom serial numbers over 99999 for PDB files.
* Changed argument type of `save_pdb` from `PDB` to `&PDB`
* Allow lack of chain name in PDB files
### v0.8.0 'All the hierarchy'
* Added support for residue serial numbers over 9999 and atom serial numbers over 99999 for PDB files. (Thanks to DocKDE)
* Changed argument type of `save_pdb` from `PDB` to `&PDB`. (Thanks to DocKDE)
* Allow lack of chain name in PDB files. (Thanks to DocKDE)
* Added mutable structs to extend the use of `AtomWithHierarchy` alongside a refactor which created a struct for every hierarchy level. See the docs for more information.
* Removed `Atom.pos_array()` and moved the `rstar::rtree` to use `(f64, f64, f64)` instead of `[f64; 3]`. This was made possible by the adoption of tuples as points in rstar.

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