Get shape from box

Inferring the unit cell shape directly from a 3x3 box matrix.

The function molsysmt.pbc.get_shape_from_box() determines the space-filling geometry of a periodic boundary condition box matrix.

Added in version 1.0.0.

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects of this function: molsysmt.pbc.get_shape_from_box().

Basic usage

Let’s identify the box shape from a periodic box matrix:

import molsysmt as msm

box_dod = msm.pbc.get_box_with_shape(shape='rhombic dodecahedral', length='3.0 nm')
shape_dod = msm.pbc.get_shape_from_box(box_dod)
print('Inferred box shape:', shape_dod)

Inferred box shape: rhombic dodecahedral

See also

Related Tools & References

• Get box with shape: Generate standard boxes with molsysmt.pbc.get_box_with_shape().

• Get shape from angles: Determine shape from angles with molsysmt.pbc.get_shape_from_angles().

• Get volume from box: Compute box volume with molsysmt.pbc.get_volume_from_box().