chisurf.fio.structure.density module

chisurf.fio.structure.density.open_dx(density: 'np.array', ro: 'np.array', rn: 'np.array', dr: 'np.array') → 'str'

Returns a open_dx string compatible with PyMOL

Parameters

• density (array) – 3d-grid with values (densities)

• ro (array) – origin (x, y, z)

• rn (array) – number of grid-points in x, y, z

• dr (array) – grid-size (dx, dy, dz)

Return type

str

Returns

string

chisurf.fio.structure.density.save_bvox(data: 'np.ndarray', filename: 'str') → 'None'

Saves as 3D voxel array containing for instance densities as a bvox (binary voxel) file that can be opened in Blender.

Parameters

• data (ndarray) – A 3D density map

• filename (str) – The output filename

Return type

None

Returns

chisurf.fio.structure.density.write_open_dx(filename: 'str', density: 'np.array', r0: 'np.array', nx: 'int', ny: 'int', nz: 'int', dx: 'float', dy: 'float', dz: 'float') → 'None'

Writes a density into a dx-file

Parameters

• filename (str) – output filename

• density (array) – 3d-grid with values (densities)

• density –

• r0 (array) – origin (x, y, z)

• nx (int) –

• ny (int) –

• nz (int) –

• dx (float) –

• dy (float) –

• dz (float) –

Return type

None

Returns