Reference ABCMolecule ABCMolecule.sort

ABCMolecule.sort

sort(sort_method, ascending=True, inplace=False)

Sort the atoms by position, species, alphabetical or atomic number.

Parameters:

• sort_method (str | list[str] | list[list[str]]) –

  Method given by which the atoms will be sorted.

  - if sort_method is 'x' the atoms will be sorted by their x coordinate.
  - if sort_method is 'y' the atoms will be sorted by their y coordinate.
  - if sort_method is 'z' the atoms will be sorted by their z coordinate.
  - if sort_method is 'alphabetical' the atoms will be sorted in alphabetical order by their species.
  - if sort_method is 'periodical' the atoms will be sorted by their atomic number.
  

  You can also supply a list of lists with position 0 being species and position 1 being 'x','y','z', or None.

  This will sort the coordinates by species then by the method provided for each species,
  you can also add a list of bool for ascending values that will correspond to each species chosen method.
  

  You can also supply a list of species and it will be reordered to the given order.

• ascending (bool or list of bool, default: True ) –

  Sort ascending vs. descending. Specify list for multiple sort orders (as described above). If this is a list of bools, must match the length of sort_method.

• inplace (bool, default: False ) –

  If True, perform operation in-place.

Returns:

• ABCMolecule –

  ABCMolecule object with all atoms resorted.