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Releases: m3g/ComplexMixtures.jl

v2.9.0

25 Nov 20:18
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  • Update docs to make Trajectory a minor menu.

v2.9.0

25 Nov 19:54
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ComplexMixtures v2.9.0

Diff since v2.8.5

New features

  • The calls to mddf and coordination_number now accept the name of the trajetory file and the solute and solvent selections, passing by the construction of the Trajectory object. This is now the preferred and documented interface:
    mddf(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
    where the solute, solvent and solute_and_solvent objects are AtomSelection structures.

Other changes:

  • documentation updates.

Merged pull requests:

  • New call without trajectory (#49) (@lmiq)

v2.8.5

23 Nov 16:26
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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:

v2.8.4

21 Nov 13:30
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ComplexMixtures v2.8.4

Diff since v2.8.3

  • Improve error message for ResidueContributions with wrong arguments.

v2.8.3

19 Nov 13:25
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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

22 Oct 02:55
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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

18 Oct 20:42
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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

18 Oct 15:58
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ComplexMixtures v2.8.0

Diff since v2.7.8

New feature:

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

v2.7.8

17 Oct 20:18
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ComplexMixtures v2.7.8

Diff since v2.7.7

  • Silence warning given in precompilation.

v2.7.7

17 Oct 19:15
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ComplexMixtures v2.7.7

Diff since v2.7.6

  • better warning messages for confusing input types.