vibe-sketcher/Documentation

vibesketcher.chem.nanotube_cells

Periodic carbon nanotube cells from chiral indices (n, m).

One or more translation periods of a single- or multi-walled tube along z, rolled with the chiral-vector construction of vibesketcher.chem.nanostructures (Saito, Dresselhaus and Dresselhaus, Physical Properties of Carbon Nanotubes, Imperial College Press 1998, ch. 3; Hamada, Sawada and Oshiyama, Phys. Rev. Lett. 68, 1579, 1992). The x and y cell vectors hold the outer diameter plus a stated vacuum gap, and are not periodic. Walls of a multi-walled cell must have commensurate periods; an incommensurate pair is refused, never strained.

Functions

build_nanotube_cell(p)

The periodic tube cell the recipe describes, or a refusal with the reason.

Classes

NanotubeRecipe(*[, kind, m, type, ...])

A periodic carbon nanotube: armchair (n,n), zigzag (n,0) or chiral (n,m).

class vibesketcher.chem.nanotube_cells.NanotubeRecipe(*, kind='nanotube', identifier, n, m=None, type='chiral', outer_walls=<factory>, periods=1, vacuum=10.0)

Bases: BaseModel

A periodic carbon nanotube: armchair (n,n), zigzag (n,0) or chiral (n,m).

Parameters:

• kind (Literal['nanotube'])

• identifier (Annotated[str, _PydanticGeneralMetadata(pattern='^[A-Za-z][A-Za-z0-9_-]{0,63}$')])

• n (Annotated[int, Ge(ge=1), Le(le=100)])

• m (Annotated[int | None, Ge(ge=0), Le(le=100)])

• type (Literal['chiral', 'armchair', 'zigzag'])

• outer_walls (Annotated[list[Chirality], MaxLen(max_length=9)])

• periods (Annotated[int, Ge(ge=1), Le(le=1000)])

• vacuum (Annotated[float, Ge(ge=3), Le(le=200), AllowInfNan(allow_inf_nan=False)])

model_config = {'extra': 'forbid'}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

kind: Literal['nanotube']

identifier: str

n: int

m: int | None

type: Literal['chiral', 'armchair', 'zigzag']

outer_walls: list[Chirality]

periods: int

vacuum: float

chirality()

Return type:

Chirality

vibesketcher.chem.nanotube_cells.build_nanotube_cell(p)

The periodic tube cell the recipe describes, or a refusal with the reason.

Parameters:

p (NanotubeRecipe)

Return type:

PeriodicStructure