diff --git a/CITATION.cff b/CITATION.cff index 5121310..49a47cf 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -1,5 +1,5 @@ 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 diff --git a/Cargo.toml b/Cargo.toml index 65a4c86..f3b55dc 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -1,6 +1,6 @@ [package] name = "pdbtbx" -version = "0.8.0" +version = "0.9.0" authors = ["Douwe Schulte "] license = "MIT" edition = "2018" diff --git a/README.md b/README.md index 4e59725..69821e2 100644 --- a/README.md +++ b/README.md @@ -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). diff --git a/changelog.md b/changelog.md index 9ab0b48..6d211f7 100644 --- a/changelog.md +++ b/changelog.md @@ -1,14 +1,14 @@ # 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)