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.