Updating scripts from v1 to v2

The syntax chances necessary to update script from version 1.X to 2.X of the package are:

Atom selections

The previous Selection structure was renamed to AtomSelection for clarity.

  • Before:
water = Selection(water; natomspermol=3)
  • Now:
water = AtomSelection(water; natomspermol=3)

Group contributions syntax

The syntax to computing group contributions is improved. Previously, the contrib or contributions functions required three somewhat redundant parameters.

  • Before:

The call to contributions required 3 parameters: the Selection structure, the matrix of contributions, and the indexes of the atoms for which the contributions were desired:

h_contributions = contributions(solvent, R.solvent_atom, h_indexes)
  • Now:

The contributions are extracted from the Result data structure, by providing either a SoluteGroup or SolventGroup object, which are setup with the group names, group indexes, atom names, or atom indexes:

h_contributions = contributions(R, SolventGroup(h_indexes))

Frame weights

frame_weights is now an option of the mddf execution. That is previously, they were defined in the Options data structure, and now they are passed to the mddf function.

  • Before:
options = Options(frame_weights=[1.0, 2.0])
results = mddf(trajectory, options)
  • Now:
results = mddf(trajectory, options; frame_weights=[1.0, 2.0])