HalgrenLipscomb

class HalgrenLipscomb(constraints=None)

Use the Halgren-Lipscomb method for interpolating images.

Parameters:

constraints (sequence of ints | list of str | str) – List of atom indices that are kept fixed during interpolation or the list of tags of the atoms whose positions should be constrained.
Default: []

constraints()

Returns:

The constrained atoms.

Return type:

list of type int

setConstraints(constraints)

Set the constraints.

Parameters:

constraints (sequence of ints | list of str | str) – List of atom indices that are kept fixed during interpolation or the list of tags of the atoms whose positions should be constrained.

tags()

Returns:

The tags used for defining the constraints.

Return type:

bool

uniqueString()

Return a unique string representing the state of the object.