Class NanoTubes

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
• orient (bool) - whether to orient the sheets for Maestro
• logger (logging.getLogger) - output logger

Overrides: object.__init__

Print job parameters.

Parameters:

• logger (logging.getLogger) - output logger

Make single-walled nanotubes.

Parameters:

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

Returns: list of NanoTube

singletubes, contains all created single-walled tubes

Formatted print of single-walled tubes.

Parameters:

• logger (logging.getLogger) - output logger

Make multi-walled nanotubes.

Parameters:

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

Returns: list of MultiWalledNanoTube

multitubes, contains all created multi-walled tubes

Formatted print of multi-walled tubes.

Parameters:

• logger (logging.getLogger) - output logger