Module slab

Classes and functions to create surface models.

Classes

ParserWrapper
Manages the argparse module to parse user command line arguments.

Surface
Manage the building of a surface model.

Functions

list

get_lattice_parameters(astructure)
Return the a, b, c, alpha, beta, and gamma lattice parameters.

Variables

__doc__ = ...

_version = '$Revision 0.0 $'

XYZ_VECTORS = [array([ 1., 0., 0.]), array([ 0., 1., 0.]),...

OUTFILE_SUFFIX = '-surface'

H_INDEX_DEFAULT = 1

K_INDEX_DEFAULT = 1

L_INDEX_DEFAULT = 0
hash(x)

ANGSTROM_DEFAULT = False
hash(x)

BOTTOM_DEFAULT = 0.0

SLAB_THICKNESS_DEFAULT = 1.0

VACUUM_THICKNESS_DEFAULT = 2.0

NANOPARTICLE_SHAPE = 'parallelepiped'

PARALLELEPIPED_SIDE_FACES = [1, 2, 4, 5]

ALLOW_FRAGMENTS = False
hash(x)

__package__ = 'schrodinger.application.matsci.nano'

Function Details

Return the a, b, c, alpha, beta, and gamma lattice parameters.

Parameters:

astructure (schrodinger.structure.Structure) - the structure for which you want the lattice parameters

Returns: list

the a, b, c, alpha, beta, and gamma lattice parameters

Variables Details

Value:

"""
Classes and functions to create surface models.

Copyright Schrodinger, LLC.  All rights reserved."""

Value:

[array([ 1.,  0.,  0.]),
 array([ 0.,  1.,  0.]),
 array([ 0.,  0.,  1.])]