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douweschulte committed Jan 25, 2022
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2 changes: 1 addition & 1 deletion CITATION.cff
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title: pdbtbx
version: 0.8.0
version: 0.9.0
abstract: A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
authors:
- affiliation: Utrecht University
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2 changes: 1 addition & 1 deletion Cargo.toml
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[package]
name = "pdbtbx"
version = "0.8.0"
version = "0.9.0"
authors = ["Douwe Schulte <d.schulte@uu.nl>"]
license = "MIT"
edition = "2018"
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14 changes: 8 additions & 6 deletions README.md
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Expand Up @@ -34,12 +34,14 @@ The features where support is planned are planned to be included in the 1.0 rele
* The crate has many ways of iterating over the PDB structure to allow for convenient access and control over the performance.

## Latest update
### 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.
### v0.9.0 'Structured search'
* Added `find` method on all levels in the PDB, this should allow for human friendly atom(s) searching.
`pdb.find(Term::ConformerName("ALA".to_string()) + Term::AtomName("CA".to_string()))`
* Added `bounding_box` to the PDB struct.
* Added `atom.overlaps_bound()` which uses covalent bond radii instead of unbound radii. (Thanks to raised issue)
* Extended `atomic_number` to take the first character of the name if this is one of "CHONS" and the element is unset and the name is not an element name.
* Updated covalent bond radii to work in Å as well (was picometers).
* Respecified the dependencies versions to allow cargo to more often reuse dependencies in complex projects.

Also see [changelog](https://github.com/douweschulte/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/douweschulte/pdbtbx/releases) so there the source code for each version can be retrieved.

### upcoming
* Implemented `find` method on all levels in the PDB, this should allow for human friendly atom(s) searching.
### v0.9.0 'Structured search'
* Added `find` method on all levels in the PDB, this should allow for human friendly atom(s) searching.
`pdb.find(Term::ConformerName("ALA".to_string()) + Term::AtomName("CA".to_string()))`
* Added `bounding_box` to the PDB struct.
* Added `atom.overlaps_bound()` which uses covalent bond radii instead of unbound radii. (Thanks to raised issue)
* Extended `atomic_number` to take the first character of the name if this is one of "CHONS" and the element is unset and the name is not an element name.
* Respecified the dependencies versions to allow cargo to more often reuse dependencies in complex projects.
* Updated covalent bond radii to work in Å as well (was picometers).
* Added `atom.overlaps_bound()` which uses covalent bond radii instead of unbound radii. (Thanks to raised issue)
* Respecified the dependencies versions to allow cargo to more often reuse dependencies in complex projects.

### 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)
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