v2.1.3

PDBTools v2.1.3

Diff since v2.1.2

• Better support for residue_ticks when repeated or non-sorted resnums are found. It will fallback to serial=true and use serial indexing for the residue ticks.

Merged pull requests:

• Bump codecov/codecov-action from 4 to 5 (#36) (@dependabot[bot])
• Ticks fallback repeated resnums (#37) (@lmiq)

v2.1.2

PDBTools v2.1.2

Diff since v2.1.1

• fixed same_residue (internal function), now returning false is the segname differs.

Merged pull requests:

• fix same_residue when only segname differs (#34) (@lmiq)

v1.8.7

PDBTools v1.8.7

Diff since v1.8.6

• Define read_pdb and write_pdb to reduce transition incompatibilities with 2.0 series (not documented here).

This release has been identified as a backport.
Automated changelogs for backports tend to be wildly incorrect.
Therefore, the list of issues and pull requests is hidden.

v2.1.1

PDBTools v2.1.1

Diff since v2.1.0

• faster application of @sel_str by construction of the query on the creation of the object.

v2.1.0

PDBTools v2.1.0

Diff since v2.0.0

New feature

• Customize the assignment of the fields of the mmCIF file to Atom type fields in both reading and writing mmCIF files.

Other changes

• Dropped the dependency on AtomsBase.
• Added many tests, increasing coverage.

Merged pull requests:

• Fill typeof print (#27) (@lmiq)
• More tests (#29) (@lmiq)
• Custom mmcif field (#30) (@lmiq)
• Remove AtomsBase compatiblity (#32) (@lmiq)

v2.0.0

PDBTools v2.0.0

Diff since v1.8.6

New features

• Reading of (potentially very large) mmCIF files with read_mmcif.
• Write mmCIF files with write_mmcif.
• copy(::Atom) works if the custom field is of immutable type (and deepcopy is suggested otherwise).
• wget dowloads files in mmCIF format by default, and a format option is added.

Breaking changes

• readPDB was replaced by read_pdb, and the first argument now is the file name (alias was kept for legacy compatibility, with the old behavior).
• The Atom data structure changed to have a parametric type for the custom field: Atom{CustomFieldType}. This means that functions previously accepting type Vector{Atom} must now accept Vector{<:Atom} (for example).
• By default, Atom() == Atom{Nothing}, the custom field contains nothing.
• The custom field is not anymore a Dict mandatorily.
• The charge field is now a Float32.
• The integer fields of Atom are not Int32, the Float fields fields are Float32 and the string fields are InlineStrings.String7 or InlineStrings.String3.
• read_atom was renamed to read_atom_pdb and is no longer public.

Merged pull requests:

• Version 2.0 (#24) (@lmiq)

v1.8.6

PDBTools v1.8.6

Diff since v1.8.5

• throw error suggesting to use deepcopy if for copy(::Atom).

v1.8.5

PDBTools v1.8.5

Diff since v1.8.4

• Improve inference of getproperty for elements, in particular make mass non-allocating.

v1.8.4

PDBTools v1.8.4

Diff since v1.8.3

• Update compat entry of AtomsBase.

v1.8.3

PDBTools v1.8.3

Diff since v1.8.2

Merged pull requests:

• New version: v1.8.3 (#22) (@lmiq)