3.1.13. `horton.utils` – Utility functions¶

horton.utils.typecheck_geo(coordinates=None, numbers=None, pseudo_numbers=None, need_coordinates=True, need_numbers=True, need_pseudo_numbers=True)¶

Type check a molecular geometry specification

Arguments:

coordinates: A (N, 3) float array with Cartesian coordinates of the atoms.
numbers: A (N,) int vector with the atomic numbers.

Optional arguments:

pseudo_numbers: A (N,) float array with pseudo-potential core charges.
need_coordinates: When set to False, the coordinates can be None, are not type checked and not returned.
need_numbers: When set to False, the numbers can be None, are not type checked and not returned.
need_pseudo_numbers: When set to False, the pseudo_numbers can be None, are not type checked and not returned.

Returns: [natom] + all arguments that were type checked. The pseudo_numbers argument is converted to a floating point array.

horton.utils.check_type(name, instance, *Classes)¶

Check type of argument with given name against list of types

Arguments:

name: The name of the argument being checked.
instance: The object being checked.
Classes: A list of allowed types.

horton.utils.check_options(name, select, *options)¶

Check if a select is in the list of options. If not raise ValueError

Arguments:

name: The name of the argument.
select: The value of the argument.
options: A list of allowed options.

horton.utils.doc_inherit(base_class)¶

Docstring inheriting method descriptor

doc_inherit decorator

Usage:

class Foo(object):
    def foo(self):
        "Frobber"
        pass

class Bar(Foo):
    @doc_inherit(Foo)
    def foo(self):
        pass

Now, Bar.foo.__doc__ == Bar().foo.__doc__ == Foo.foo.__doc__ == "Frobber"

3.1.13. horton.utils – Utility functions¶

3.1.13. `horton.utils` – Utility functions¶