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

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Class MultiWalledNanoTube

object --+
         |
        MultiWalledNanoTube

Build a multi-walled nanotube by assembling specific NanoTubes.

Instance Methods

[hide private]

__init__(self, innertube, nwalls, wallsep)
Create an instance.

int, int

getOuterChiralIndicies(self, wallindex, logger=None)
Get the chiral indicies for this outer tube.

numpy.array, numpy.array

getOuterTubeVectors(self, nindex, mindex)
Return the tube vectors for the given (n, m).

float

findLargestTranslat(self)
Return the length of the wall with the longest translation vector.

int

getNumUnitCells(self, translat)
Return the number of unit cells to use for the given wall.

alignCenterCollect(self)
Align and center the tubes and collect tubes into a single structure.

getTubeSpacings(self)
Determine actual tube spacings in units of Ang.

handleProps(self)
Handle the structure properties of the multi-walled tube.

printProps(self, logger=None)
Print the properties of this multi-walled nanotube.

buildMultiWallTube(self, use_finite_bos=True, logger=None)
Assemble the multi-walled tube.

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

Class Variables

[hide private]

NWALLS = 'i_matsci_N_Walls'

WALLSEP = 'r_matsci_Wall_Sep./Ang.'

MSGWIDTH = 50

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, innertube, nwalls, wallsep)
(Constructor)

Create an instance.

Parameters:

innertube (NanoTube) - tube object of inner most tube
nwalls (int) - number of walls in the multi-walled tube
wallsep (float) - wall separation in Angstrom for the multi-walled tube.

Overrides: object.__init__

getOuterChiralIndicies(self, wallindex, logger=None)

Get the chiral indicies for this outer tube.

Parameters:

wallindex (int) - index of this outer tube
logger (logging.getLogger) - output logger

Returns: int, int

getOuterTubeVectors(self, nindex, mindex)

Return the tube vectors for the given (n, m).

Parameters:

nindex (int) - first chiral index
mindex (int) - second chiral index

Returns: numpy.array, numpy.array

chiral, translat, the tube vectors

findLargestTranslat(self)

Return the length of the wall with the longest translation vector.

Returns: float: tmax, length of longest vector in Angstrom

getNumUnitCells(self, translat)

Return the number of unit cells to use for the given wall.

Parameters:

translat (numpy.array) - translation vector of the given wall

Returns: int

ncells, the number of cells to use for the given wall

printProps(self, logger=None)

Print the properties of this multi-walled nanotube.

Parameters:

logger (logging.getLogger) - output logger

buildMultiWallTube(self, use_finite_bos=True, logger=None)

Assemble the multi-walled tube.

Parameters:

use_finite_bos (bool) - use a bond order protocol meant for finite molecules
logger (logging.getLogger) - output logger

Class MultiWalledNanoTube

__init__(self, innertube, nwalls, wallsep) (Constructor)

getOuterChiralIndicies(self, wallindex, logger=None)

getOuterTubeVectors(self, nindex, mindex)

findLargestTranslat(self)

getNumUnitCells(self, translat)

printProps(self, logger=None)

buildMultiWallTube(self, use_finite_bos=True, logger=None)

init(self, innertube, nwalls, wallsep)
(Constructor)