Releases: m3g/ComplexMixtures.jl
Releases · m3g/ComplexMixtures.jl
v2.9.0
- Update docs to make
Trajectory
a minor menu.
v2.9.0
ComplexMixtures v2.9.0
New features
- The calls to
mddf
andcoordination_number
now accept the name of the trajetory file and the solute and solvent selections, passing by the construction of theTrajectory
object. This is now the preferred and documented interface:where themddf(trajectory_file, solute, solvent, options) mddf(trajectory_file, solute_and_solvent, options) # for auto-correlations coordination_number(trajectory_file, solute, solvent, option) coordination_number(trajectory_file, solute_and_solvent, options) # for auto-correlations
solute
,solvent
andsolute_and_solvent
objects areAtomSelection
structures.
Other changes:
- documentation updates.
Merged pull requests:
v2.8.5
ComplexMixtures v2.8.5
- Throw ArgumentError messages if
n_random_samples <= 0
or ifsum(frame_weights[considered_range]) <= 0
.
Merged pull requests:
v2.8.4
ComplexMixtures v2.8.4
- Improve error message for ResidueContributions with wrong arguments.
v2.8.3
ComplexMixtures v2.8.3
- Add compatibility to PDBTools.jl v2
Merged pull requests:
v2.8.2
ComplexMixtures v2.8.2
- 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 fromcontributions
, which is not necessary anymore.
Merged pull requests:
v2.8.1
ComplexMixtures v2.8.1
- Add (experimental) option
_unsafe_types_from_indices::Bool
tocontributions
andResidueContributions
, 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
New feature:
save
andload
ResidueContributions
objects.- some improved error messages.