Skip to content

Commit

Permalink
Finalised version update
Browse files Browse the repository at this point in the history
  • Loading branch information
douweschulte committed May 14, 2021
1 parent 4488937 commit 0a6c3a5
Show file tree
Hide file tree
Showing 4 changed files with 18 additions and 14 deletions.
2 changes: 1 addition & 1 deletion Cargo.lock

Some generated files are not rendered by default. Learn more about how customized files appear on GitHub.

2 changes: 1 addition & 1 deletion Cargo.toml
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
[package]
name = "pdbtbx"
version = "0.6.3"
version = "0.7.0"
authors = ["Douwe Schulte <[email protected]>"]
license = "MIT"
edition = "2018"
Expand Down
14 changes: 9 additions & 5 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -28,10 +28,14 @@ As the main goal of this library is to allow access to the atomical data many me
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
### v0.6.3
* Added Anisotropic temperature factor support for mmCIF files
* Fixed an issue in the aniso matrix
* Added a `full_sort` function on PDB
* Fixed small bugs in the PDB saving logic
### 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

Also see [changelog](https://github.com/nonnominandus/pdbtbx/blob/master/changelog.md).
14 changes: 7 additions & 7 deletions changelog.md
Original file line number Diff line number Diff line change
@@ -1,15 +1,15 @@
# 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.

### v0.7.0 [Unreleased] ''
* Added parallel iterators based on [Rayon]() (Thanks to DocKDE)
* Added support for generating r*trees from [Rstar](), this has to be opted in by using the feature `rstar`
* Added support for serialization using [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
* Added `binary_find_atom` to all hierarchies to find atoms in shorter time
### 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 many more small fixes and docs updates

### v0.6.3
* Added Anisotropic temperature factor support for mmCIF files
Expand Down

0 comments on commit 0a6c3a5

Please sign in to comment.