v2.8.5

ComplexMixtures v2.8.5

Diff since v2.8.4

• Throw ArgumentError messages if n_random_samples <= 0 or if sum(frame_weights[considered_range]) <= 0.

Merged pull requests:

• Error on zeros (#47) (@lmiq)

v2.8.4

ComplexMixtures v2.8.4

Diff since v2.8.3

• Improve error message for ResidueContributions with wrong arguments.

v2.8.3

ComplexMixtures v2.8.3

Diff since v2.8.2

• Add compatibility to PDBTools.jl v2

Merged pull requests:

• Compatibility with PDBTools 2.0 (#45) (@lmiq)

v2.8.2

ComplexMixtures v2.8.2

Diff since v2.8.1

• Fix bug in the computation of contributions of subgroups of solute groups that are discontinous molecules in the structure file.
• Computing contributions is much faster.
• Remove the experimental _unsafe_types_from_indices option from contributions, which is not necessary anymore.

Merged pull requests:

• run GC after reading frames and show progress (#42) (@lmiq)
• fix contributions of non-sequential solutes, and improve performance of contributions function (#43) (@lmiq)

v2.8.1

ComplexMixtures v2.8.1

Diff since v2.8.0

• Add (experimental) option _unsafe_types_from_indices::Bool to contributions and ResidueContributions, to compute (much) faster the residue contributions. By default, it is set to false, and the previous safe search of types is used.

v2.8.0

ComplexMixtures v2.8.0

Diff since v2.7.8

New feature:

• save and load ResidueContributions objects.
• some improved error messages.

v2.7.8

ComplexMixtures v2.7.8

Diff since v2.7.7

• Silence warning given in precompilation.

v2.7.7

ComplexMixtures v2.7.7

Diff since v2.7.6

• better warning messages for confusing input types.

v2.7.6

ComplexMixtures v2.7.6

Diff since v2.7.5

• Add better warning messages for ResidueContributions when a coordination_number-only calculation is provided.

v2.7.5

ComplexMixtures v2.7.5

Diff since v2.7.4

• Support ChunkSplitters.jl v3