schrodinger.application.matsci.nano.surfaces_interfaces

Class Interfaces

object --+ | Interfaces

Manage the enumeration of interfaces.

Instance Methods

__init__(self, ref_surfaces, ads_surfaces, interface_kwargs=None, logger=None)
Create an instance.

logParams(self)
Log the parameters.

interface_mod.Interface

getInterface(self, ref_surface, ads_surface)
Build and return a interface_mod.Interface.

list of interface_mod.Interface

getInterfaces(self)
Build and return the interface_mod.Interface objects for all interfaces.

writeInterfaces(self, file_name)
Write interfaces to a Maestro file with the given file name.

runIt(self)
Create the interfaces.

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

Create an instance.

Parameters:

ref_surfaces (list of schrodinger.structure.Structure) - reference surface ASUs from which interfaces will be created
ads_surfaces (list of schrodinger.structure.Structure) - adsorption surface ASUs from which interfaces will be created
interface_kwargs (None or dict) - kwargs for the interface builds 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__

Build and return a interface_mod.Interface.

Parameters:

Returns: interface_mod.Interface

the interface object

Build and return the interface_mod.Interface objects for all interfaces.

Write interfaces to a Maestro file with the given file name.

Parameters:

Class Interfaces