Domain¶

class sknano.core.crystallography.Domain[source] [edit on github][source]¶

Container class for molecular dynamics simulation box metadata.

Attributes

`fmtstr`	Format string.
`lengths`	`tuple` of side lengths
`lx`	Alias for `Domain.bounding_box.lx`.
`ly`	Alias for `Domain.bounding_box.ly`.
`lz`	Alias for `Domain.bounding_box.lz`.
`tilt_factors`	Domain tilt factors `xy`, `xz`, `yz`.
`xhi`	Alias for `Domain.bounding_box.xmax`
`xhi_bound`	Triclinic bounding box maximum extent in the x-dimension
`xlo`	Alias for `Domain.bounding_box.xmin`
`xlo_bound`	Triclinic bounding box minimum extent in the x-dimension
`yhi`	Alias for `Domain.bounding_box.ymax`
`yhi_bound`	Triclinic bounding box maximum extent in the y-dimension
`ylo`	Alias for `Domain.bounding_box.ymin`
`ylo_bound`	Triclinic bounding box minimum extent in the y-dimension
`zhi`	Alias for `Domain.bounding_box.zmax`
`zhi_bound`	Triclinic bounding box maximum extent in the z-dimension
`zlo`	Alias for `Domain.bounding_box.zmin`
`zlo_bound`	Triclinic bounding box minimum extent in the z-dimension

Methods

`todict`()	Return `dict` of constructor parameters.
`update`([from_lattice, from_region, ...])	Update simulation domain attributes from lattice.

Attributes Summary

`lengths`	`tuple` of side lengths
`lx`	Alias for `Domain.bounding_box.lx`.
`ly`	Alias for `Domain.bounding_box.ly`.
`lz`	Alias for `Domain.bounding_box.lz`.
`tilt_factors`	Domain tilt factors `xy`, `xz`, `yz`.
`xhi`	Alias for `Domain.bounding_box.xmax`
`xhi_bound`	Triclinic bounding box maximum extent in the x-dimension
`xlo`	Alias for `Domain.bounding_box.xmin`
`xlo_bound`	Triclinic bounding box minimum extent in the x-dimension
`yhi`	Alias for `Domain.bounding_box.ymax`
`yhi_bound`	Triclinic bounding box maximum extent in the y-dimension
`ylo`	Alias for `Domain.bounding_box.ymin`
`ylo_bound`	Triclinic bounding box minimum extent in the y-dimension
`zhi`	Alias for `Domain.bounding_box.zmax`
`zhi_bound`	Triclinic bounding box maximum extent in the z-dimension
`zlo`	Alias for `Domain.bounding_box.zmin`
`zlo_bound`	Triclinic bounding box minimum extent in the z-dimension

Methods Summary

`todict`()	Return `dict` of constructor parameters.
`update`([from_lattice, from_region, ...])	Update simulation domain attributes from lattice.

Attributes Documentation

Methods Documentation

todict()[source] [edit on github][source]¶: Return dict of constructor parameters.

update(from_lattice=None, from_region=None, from_array=None, allow_triclinic_box=False, pad_box=False, pad_tol=0.01, xpad=10.0, ypad=10.0, zpad=10.0, verbose=False, **kwargs)[source] [edit on github][source]¶: Update simulation domain attributes from lattice.