v2.5.0

ComplexMixtures v2.5.0

Diff since v2.4.1

New features:

• ResidueContributions object to compute and store the contributions per residue, accepting arithmetic operations (subtraction, particular) of these objects.
• contourf(rc::ResidueContributions) extends the Plots.contourf function to plot the density map.

v2.4.1

ComplexMixtures v2.4.1

Diff since v2.4.0

• Fixed bug in saving/loading json file when computing only coordination numbers.
• Fixed bug in rdf sum when a random count of minimum distances was zero in a bin.

v2.4.0

ComplexMixtures v2.4.0

Diff since v2.3.0

New features

• Add low_memory option to mddf and coordination_number functions. With low_memory = true, the parallelization will be performed at the CellListMap level (and not at the frame level), not requiring the storing of nthreads copies of the result data structure. This allows running the computations for very large systems in simpler hardware, at the expense of performance.

Bug fixes

• The coordination_number function was returning zeros when used directly to compute the data. This is fixed now.

Other

• New and better error messages.

Merged pull requests:

• add low_memory option (#40) (@lmiq)

v2.3.0

ComplexMixtures v2.3.0

Diff since v2.2.5

New feature:

• Support for keyword arguments type and clims in contourf_per_residue.
• Support for a step in argument residue_range of contourf_per_residue.

Other

• Better error messages in contourf_per_residue for out-of-bound custom ranges.

v2.2.5

ComplexMixtures v2.2.5

Diff since v2.2.4

• Improve error messages of contourf_per_residue.

v2.2.4

ComplexMixtures v2.2.4

Diff since v2.2.3

• change the order of imports in dependency to try to avoid precompilation warnings

v2.2.3

ComplexMixtures v2.2.3

Diff since v2.2.2

• some code reorganization and documentation improvements.

v2.2.2

• Add documentation index to Tools and remove reference to deprecated example page.

v2.2.2

ComplexMixtures v2.2.2

Diff since v2.2.1

• some documentation improvements

v2.2.1

ComplexMixtures v2.2.1

Diff since v2.2.0

• some small documentation fixes