pyfaults

layer.py

Stores unit cell layer properties

Last updated: 08/05/2024

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class pyfaults.layer.Layer(builtins.object)

   Layer(atoms, lattice, layerName)

   Stores unit cell layer properties

   Parameters:

• atoms (array_like of LayerAtom) – list of atoms in layer
• lattice (Lattice) – unit cell lattice parameters
• layerName (str) – unique identifier for layer

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Methods:

__init__(self, atoms, lattice, layerName)

   Initialization, defines Layer defaults

setParam(self, atoms=None, lattice=None, layerName=None)

   Sets parameters of Layer

display(self)

   Prints atoms in Layer

toCif(self, path)

   Generates a CIF file of Layer

   Parameters:

• path (str) – file path

genChildLayer(self, childName, transVec)

   Creates a new Layer object that is a copy of the original Layer displaced by a given translation vector

   Parameters:

• childName (str) – unique identifier for layer
• transVec (array_like) – translation vector [x, y, z] relative to original/parent layer

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getLayers(df, lattice, layerNames)

   Imports layer information from a dataframe, returns list of Layer objects

   Parameters:

• df (DataFrame) – atomic parameters
• lattice (Lattice) – unit cell lattice parameters
• layerNames (array_like) – defined layer names

   Returns:

• layers (array_like) – list of Layer objects

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By Sinclair R. Combs

Copyright 2023 Colorado School of Mines

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