vibeqc.CubeGrid¶

class vibeqc.CubeGrid(origin, spacing, shape)[source]¶

Bases: object

Uniform axis-aligned grid in bohr.

origin is the (x, y, z) of voxel (0, 0, 0). spacing is the diagonal of three voxel widths along each Cartesian axis. Non-orthogonal cube grids are supported by the spec but uncommon in QC viewers; we keep things axis-aligned.

Parameters:

origin (ndarray)
spacing (ndarray)
shape (Tuple[int, int, int])

__init__(origin, spacing, shape)¶

Parameters:

origin (ndarray)
spacing (ndarray)
shape (Tuple[int, int, int])

Return type:

None

Methods

`__init__`(origin, spacing, shape)
`points`()	All voxel centres as a `(n_points, 3)` array, scanned with x as the outer index and z as the inner index — the order the cube format expects.

Attributes

`n_points`
`origin`
`spacing`
`shape`

origin: ndarray¶

spacing: ndarray¶

shape: Tuple[int, int, int]¶

property n_points: int¶

points()[source]¶

All voxel centres as a (n_points, 3) array, scanned with x as the outer index and z as the inner index — the order the cube format expects.

Return type:: ndarray