mstk.topology.VirtualSite

class mstk.topology.VirtualSite

Base class for virtual site definitions.

This class should not be constructed directly. Use its subclasses instead or call :create:.

Methods

__init__()
calc_position()	Calculate the position of virtual site from parent atoms.
create(type, parents, parameters)	Factory function for creating a new virtual site
register(klass)	Register a virtual site class so that it can be created.

calc_position()

Calculate the position of virtual site from parent atoms.

Returns:

position

Return type:

array_like

static register(klass)

Register a virtual site class so that it can be created.

Parameters:

klass (subclass of VirtualSite) –

static create(type, parents, parameters)

Factory function for creating a new virtual site

Parameters:

• type (str) – The type of virtual site to be created

• parents (list of Atom) – The parent atoms of the new virtual site

• parameters (list of float) – Parameters for calculating the position of virtual site from parent atoms

Returns:

virtual_site

Return type:

subclass of VirtualSite