Command line script (sknano.scripts.nanogen)

CLI to sknano.generators tools.

This module allows for easy structure generation from the command line.

See also

GrapheneGenerator

BilayerGrapheneGenerator

UnrolledSWNTGenerator

SWNTGenerator

SWNTBundleGenerator

MWNTGenerator

MWNTBundleGenerator

> nanogen --help
  usage: nanogen [-h] [--element1 ELEMENT1] [--element2 ELEMENT2]
                 [--bond BOND] [--fname FNAME]
                 [--structure-format {data,xyz}] [--verbose]
                 {graphene,BLG,swnt,unrolled_swnt,mwnt,swnt_bundle,
                 mwnt_bundle}
                 ...

  optional arguments:
    -h, --help            show this help message and exit
    --element1 ELEMENT1   element symbol or atomic number of basis atom 1
                          (default: C)
    --element2 ELEMENT2   element symbol or atomic number of basis atom 2
                          (default: C)
    --bond BOND           Bond length between nearest neighbor atoms. Must
                          in units of Angstroms. (default: 1.42)
    --fname FNAME         structure file name
    --structure-format {data,xyz}
                          structure file format (default: xyz)
    --verbose             verbose output
    --debug               debug output

  sub-commands:
    {graphene,BLG,swnt,unrolled_swnt,mwnt,swnt_bundle,mwnt_bundle}

sknano.scripts.nanogen.nanogen(generator_class=None, element1='C', element2='C', bond=1.42, fname=None, structure_format='xyz', **kwargs)

Generate nano-structure data.

Parameters:

generator_class : str

nano-structure generator class

element1 : str, optional

element symbol or atomic number of basis atom 1

element2 : str, optional

element symbol or atomic number of basis atom 2

bond : float, optional

element1-element2 bond length in units

fname : str, optional

structure file name

structure_format : str, optional

output file format

Examples

The following command generates a graphene sheet 10 nm long by 1 nm wide with an armchair edge pattern along its length and saves the data in the LAMMPS data format.:

> nanogen --structure-format data graphene 10 1 --edge AC

This command will generate a \((20, 0)\) SWNT, 5 unit cells long and saves the data in xyz format.:

> nanogen swnt -n 20 -m 0 --nz 5

Notes

The nanogen script calls the nanogen function and neither the script nor the function allow for generating multiple structures per call. It’s easy to do this using the scripting capabilities of the shell or from within an interactive Python session.

For example, if you have a list of chiralities that you want structure data for, you can do something like this from within an interactive session:

>>> from sknano.structures import generate_Ch_list
>>> from sknano.generators import SWNTGenerator
>>> # Generate your list of (n, m) chiralities
>>> Ch_list = generate_Ch_list(ni=5, nf=25, mi=0, mf=25, handedness='right')
>>> for n, m in Ch_list:
...     SWNTGenerator(n=n, m=m).save_data(structure_format='data')