BioSimSpace.Box

The Box package contains tools for generating parameters for different simulation boxes. This is particularly useful when needing box magnitudes and angles for generating BioSimSpace.Solvent boxes.

Functions

boxTypes()

Return a list of the supported box types.

generateBoxParameters(box_type, image_distance)

Generate parameters for the named box type with specified image distance.

cubic(image_distance)

Generate paramters for a cubic box.

rhombicDodecahedronSquare(image_distance)

Generate parameters for a square rhombic dodecahedron.

rhombicDodecahedronHexagon(image_distance)

Generate parameters for a hexagonal rhombic dodecahedron.

truncatedOctahedron(image_distance)

Generate parameters for a truncated octahedron.

Examples

Generate the lattice vectors and angles for a truncated octahedron of 10 nanometer lattice separation.

import BioSimSpace as BSS

box, angles = BSS.Box.truncatedOctahedron(10 * BSS.Units.Length.nanometer)