schrodinger.application.matsci.nano.sheet.NanoSheets

Class NanoSheets

object --+ | NanoSheets

Main class for making nanosheets.

Instance Methods

__init__(self, element1=constants.Constants.ELEMENT1, element2=constants.Constants.ELEMENT2, bondlength=constants.Constants.BONDLENGTH, ncell1=constants.Constants.NCELL1, edgetype1=constants.Constants.EDGETYPE1, ncell2=constants.Constants.NCELL2, edgetype2=constants.Constants.EDGETYPE2, no_double_bonds=constants.Constants.NO_DOUBLE_BONDS, termfrag=constants.Constants.TERMFRAG, min_term_frags=constants.Constants.MIN_TERM_FRAGS, bilayersep=constants.Constants.BILAYERSEP, nbilayers=constants.Constants.NBILAYERS, stacktype=constants.Constants.ABAB, bilayershift=constants.Constants.BILAYERSHIFT, logger=None)
x.__init__(...) initializes x; see help(type(x)) for signature

printJobParams(self, logger=None)
Print job parameters.

makeNanoSheets(self, logger=None)
Make nanosheets.

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

Class Variables

[hide private]

MSGWIDTH = 50

Properties

[hide private]

Inherited from object: __class__

init(self, element1=constants.Constants.ELEMENT1, element2=constants.Constants.ELEMENT2, bondlength=constants.Constants.BONDLENGTH, ncell1=constants.Constants.NCELL1, edgetype1=constants.Constants.EDGETYPE1, ncell2=constants.Constants.NCELL2, edgetype2=constants.Constants.EDGETYPE2, no_double_bonds=constants.Constants.NO_DOUBLE_BONDS, termfrag=constants.Constants.TERMFRAG, min_term_frags=constants.Constants.MIN_TERM_FRAGS, bilayersep=constants.Constants.BILAYERSEP, nbilayers=constants.Constants.NBILAYERS, stacktype=constants.Constants.ABAB, bilayershift=constants.Constants.BILAYERSHIFT, logger=None)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

element1 (str) - elemental symbol of the first atom
element2 (str) - elemental symbol of the second atom
bondlength (float) - bond length between the first and second atoms in Angstrom
ncell1 (int) - number of cells along lattice side 1
edgetype1 (str) - type of edge for lattice side 1
ncell2 (int) - number of cells along lattice side 2
edgetype2 (str) - type of edge for lattice side 2
no_double_bonds (bool) - disable the formation of double bonds
termfrag (str) - terminate the lattice with a given fragment
min_term_frags (bool) - minimize the geometry of terminating fragments
bilayersep (float) - bilayer separation
nbilayers (int) - number of bilayers
stacktype (str) - bilayer stacking type
bilayershift (float) - offset of bilayer in terms of the number of unit cells
logger (logging.getLogger) - output logger

Overrides: object.__init__

printJobParams(self, logger=None)

Print job parameters.

Parameters:

logger (logging.getLogger) - output logger

makeNanoSheets(self, logger=None)

Make nanosheets.

Parameters:

logger (logging.getLogger) - output logger