schrodinger.application.matsci.nano.surfaces_interfaces

Class SurfacesInterfaces

object --+ | SurfacesInterfaces

Manage the enumeration of surfaces and interfaces.

Instance Methods

__init__(self, ref_xtal_asu, ref_surface_kwargs=None, ads_xtal_asu=None, ads_surface_kwargs=None, interface_kwargs=None, logger=None)
Create an instance.

checkInput(self)
Check input.

createSurfaces(self)
Create the surfaces.

createInterfaces(self)
Create the interfaces.

runIt(self)
Create the surfaces and interfaces.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

init(self, ref_xtal_asu, ref_surface_kwargs=None, ads_xtal_asu=None, ads_surface_kwargs=None, interface_kwargs=None, logger=None)
(Constructor)

Create an instance.

Parameters:

ref_xtal_asu (schrodinger.structure.Structure) - the crystalline ASU from which to create reference surfaces
ref_surface_kwargs (None or dict) - kwargs for the reference surface build or None if there are none in which case the defaults will be used
ads_xtal_asu (None or schrodinger.structure.Structure) - the crystalline ASU from which to create adsorption surfaces or None if interfaces are not needed
ads_surface_kwargs (None or dict) - kwargs for the adsorption surface build or None if there are none in which case the defaults will be used
interface_kwargs (None or dict) - kwargs for the interface build or None if there are none in which case the defaults will be used
logger (logging.Logger or None) - output logger or None if there isn't one

Overrides: object.__init__

checkInput(self)

Check input.

Raises:

ValueError - if any input crystal ASU is missing any lattice parameter structure properties

createSurfaces(self)

Create the surfaces.

Raises:

ValueError - if something goes wrong with either surface build

Class SurfacesInterfaces

__init__(self, ref_xtal_asu, ref_surface_kwargs=None, ads_xtal_asu=None, ads_surface_kwargs=None, interface_kwargs=None, logger=None) (Constructor)

checkInput(self)

createSurfaces(self)

init(self, ref_xtal_asu, ref_surface_kwargs=None, ads_xtal_asu=None, ads_surface_kwargs=None, interface_kwargs=None, logger=None)
(Constructor)