Package schrodinger :: Package application :: Package matsci :: Package nano :: Module tube :: Class NanoTubes

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Class NanoTubes

object --+
         |
        NanoTubes

Main class for making nanotubes.

Instance Methods

__init__(self, element1='C', element2='C', bondlength=1.418, no_double_bonds=False, nindex=6, mindex=6, ncells=1, termfrag='hydrogen', min_term_frags=False, up_to_nindex=False, up_to_mindex=False, nwalls=1, wallsep=3.35, logger=None)
x.__init__(...) initializes x; see help(type(x)) for signature

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

list of NanoTube

makeSingleWalledTubes(self, logger=None)
Make single-walled nanotubes.

printSingleWalledTubes(self, logger=None)
Formatted print of single-walled tubes.

list of MultiWalledNanoTube

makeMultiWalledTubes(self, logger=None)
Make multi-walled nanotubes.

printMultiWalledTubes(self, logger=None)
Formatted print of multi-walled tubes.

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

Class Variables

MSGWIDTH = 50

Properties

Inherited from object: __class__

Method Details

init(self, element1=`'C'`, element2=`'C'`, bondlength=1.418, no_double_bonds=False, nindex=6, mindex=6, ncells=1, termfrag=`'hydrogen'`, min_term_frags=False, up_to_nindex=False, up_to_mindex=False, nwalls=1, wallsep=3.35, 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
no_double_bonds (bool) - disable the formation of double bonds
nindex (int) - first chiral index
mindex (int) - second chiral index
ncells (int) - number of unit cells
termfrag (str) - terminate the lattice with a given fragment
min_term_frags (bool) - minimize the geometry of terminating fragments
up_to_nindex (bool) - enumerate nanotube structures on the n-index
up_to_mindex (bool) - enumerate nanotube structures on the m-index
nwalls (int) - number of walls in a multi-wall nanotube
wallsep (float) - wall separation in Angstrom in a multi-wall nanotube
logger (logging.getLogger) - output logger

Overrides: object.__init__

printJobParams(self, logger=None)

Print job parameters.

Parameters:

logger (logging.getLogger) - output logger

makeSingleWalledTubes(self, logger=None)

Make single-walled nanotubes.

Parameters:

logger (logging.getLogger) - output logger

Returns: list of NanoTube

singletubes, contains all created single-walled tubes

printSingleWalledTubes(self, logger=None)

Formatted print of single-walled tubes.

Parameters:

logger (logging.getLogger) - output logger

makeMultiWalledTubes(self, logger=None)

Make multi-walled nanotubes.

Parameters:

logger (logging.getLogger) - output logger

Returns: list of MultiWalledNanoTube

multitubes, contains all created multi-walled tubes

printMultiWalledTubes(self, logger=None)

Formatted print of multi-walled tubes.

Parameters:

logger (logging.getLogger) - output logger