API Reference

Functions

macromol_voxelize.image_from_atoms(atoms, ...)	Create an voxelized representation of the given atoms.
macromol_voxelize.image_from_all_atoms(...)	Create an voxelized representation of the given atoms.
macromol_voxelize.discard_atoms_outside_image(...)	Return only those atoms that will be present in the image.
macromol_voxelize.set_atom_radius_A(atoms, ...)	Assign all atoms the same radius.
macromol_voxelize.set_atom_channels_by_element(...)	Assign atoms to channels based on their element types.
macromol_voxelize.add_atom_channel_by_expr(...)	Add every atom for which the expression is true to the given channel.
macromol_voxelize.get_voxel_center_coords(...)	Calculate the center coordinates of the given voxels.
macromol_voxelize.find_voxels_containing_coords(...)	Calculate the voxel indices that contain the given coordinates.
macromol_voxelize.find_occupied_voxels(...)	Return a multi-dimensional slice containing only those voxels that could be occupied by an atom.
macromol_voxelize.write_npz(path, img, grid)	Write the given image to an *.npz file.

Data structures

macromol_voxelize.Image	ndarray(shape, dtype=float, buffer=None, offset=0,
macromol_voxelize.ImageParams(channels, ...)	A collection of parameters that apply to the image as a whole, as opposed to individual atoms.
macromol_voxelize.Grid	The spatial dimensions of an image.
macromol_voxelize.FillAlgorithm	The algorithm used to fill in each voxel of the image.
macromol_voxelize.AggAlgorithm	The algorithm used to aggregate multiple fill values for a single voxel.

Exceptions

macromol_voxelize.ValidationError

Raised when errors in the input data are detected.