ForceAtom

class sknano.core.atoms.force_atoms.ForceAtom(*args, fx=None, fy=None, fz=None, **kwargs)

Bases: sknano.core.atoms.atoms.Atom

An Atom sub-class with force attributes.

Parameters:

• element ({str, int}, optional) – A string representation of the element symbol or an integer specifying an element atomic number.
• fy, fz (fx,) – \(f_x, f_y, f_z\) components of ForceAtom velocity.

Attributes

Z	Atomic number \(Z\).
element	Element symbol.
f	\(f_x, f_y, f_z\) array of force vector components.
fmtstr	Format string.
fx	\(x\) component of ForceAtom force vector
fy	\(x\) component of ForceAtom force vector
fz	\(z\) component of ForceAtom force vector
m	An alias for mass.
mass	Atomic mass \(m_a\) in atomic mass units.
symbol	Element symbol.

Methods

getattr(attr[, default, recursive])	Get atom attribute named attr.
reset_attrs(**kwargs)	Reset atom attributes.
rezero([epsilon])	Re-zero position vector components.
rotate(**kwargs)	Rotate Atom position vector.
todict()	Return dict of constructor parameters.
update_attrs(**kwargs)	Update atom attributes.

Attributes Summary

f	\(f_x, f_y, f_z\) array of force vector components.
fx	\(x\) component of ForceAtom force vector
fy	\(x\) component of ForceAtom force vector
fz	\(z\) component of ForceAtom force vector

Methods Summary

rezero([epsilon])	Re-zero position vector components.
rotate(**kwargs)	Rotate Atom position vector.
todict()	Return dict of constructor parameters.

Attributes Documentation

f

\(f_x, f_y, f_z\) array of force vector components.

Returns:3-element ndarray of [\(f_x\), \(f_y\), \(f_z\)] force vector components of ForceAtom. Return type:ndarray

fx

\(x\) component of ForceAtom force vector

fy

\(x\) component of ForceAtom force vector

fz

\(z\) component of ForceAtom force vector

Methods Documentation

rezero(epsilon=1e-10)

Re-zero position vector components.

Set position vector components with absolute value less than epsilon to zero.

Parameters:epsilon (float) – smallest allowed absolute value of any \(x,y,z\) component.

rotate(**kwargs)

Rotate Atom position vector.

Parameters:

• angle (float) –
• axis (Vector, optional) –
• anchor_point (Point, optional) –
• rot_point (Point, optional) –
• to_vector (from_vector,) –
• degrees (bool, optional) –
• transform_matrix (ndarray) –

todict()

Return dict of constructor parameters.