schrodinger.application.matsci.nano.sheet.NanoSheets

Class NanoSheets

object --+ | NanoSheets

Main class for making nanosheets.

Instance Methods

__init__(self, element1='C', element2='C', bondlength=1.418, ncell1=10, edgetype1='armchair', ncell2=10, edgetype2='zigzag', no_double_bonds=False, termfrag='hydrogen', min_term_frags=False, bilayersep=3.35, nbilayers=0, stacktype='ABAB', bilayershift=0.5, orient=False, 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

init(self, element1=`'C'`, element2=`'C'`, bondlength=1.418, ncell1=10, edgetype1=`'armchair'`, ncell2=10, edgetype2=`'zigzag'`, no_double_bonds=False, termfrag=`'hydrogen'`, min_term_frags=False, bilayersep=3.35, nbilayers=0, stacktype=`'ABAB'`, bilayershift=0.5, orient=False, 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
orient (bool) - whether to orient the sheets for Maestro
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

Class NanoSheets

__init__(self, element1='C', element2='C', bondlength=1.418, ncell1=10, edgetype1='armchair', ncell2=10, edgetype2='zigzag', no_double_bonds=False, termfrag='hydrogen', min_term_frags=False, bilayersep=3.35, nbilayers=0, stacktype='ABAB', bilayershift=0.5, orient=False, logger=None) (Constructor)

printJobParams(self, logger=None)

makeNanoSheets(self, logger=None)