POAV2

class sknano.core.atoms.POAV2(*args)

Bases: sknano.core.atoms.mixins.POAV

POAV sub-class for POAV2 analysis.

Attributes

A	Magnitude of \(\mathbf{v}_{\pi}\).
H	Altitude of tetrahedron.
R1	Bond 1 Vector length.
R2	Bond 2 Vector length.
R3	Bond 3 Vector length.
T	\(\frac{1}{6}\) the volume of the tetrahedron defined by Vectors V1, V2, and V3.
V1	\(\mathbf{v}_1\) unit Vector
V2	\(\mathbf{v}_2\) unit Vector
V3	\(\mathbf{v}_3\) unit Vector
Vpi	\(\mathbf{v}_{\pi}\) unit Vector
Vv1v2v3	Volume of the parallelepiped defined by Vectors v1, v2, and v3.
fmtstr	Format string.
m	\(s\) character content of the \(\pi\)-orbital (\(s^mp\)) for \(sp^3\) normalized hybridization.
misalignment_angles	List of misalignment \(\phi_{i}\) angles.
n1	\(p\) character content of the \(\sigma\)-orbital hybridization for \(\sigma_1\) bond.
n2	\(p\) character content of the \(\sigma\)-orbital hybridization for \(\sigma_2\) bond.
n3	\(p\) character content of the \(\sigma\)-orbital hybridization for \(\sigma_3\) bond.
pyramidalization_angles	List of pyramidalization \(\theta_{P}\) angles.
reciprocal_v1	Reciprocal Vector \(\mathbf{v}_1^{*}\).
reciprocal_v2	Reciprocal Vector \(\mathbf{v}_2^{*}\).
reciprocal_v3	Reciprocal Vector \(\mathbf{v}_3^{*}\).
sigma_pi_angles	List of \(\theta_{\sigma-\pi}\) angles.
t	\(\frac{1}{6}\) the volume of the tetrahedron defined by Vectors v1, v2, and v3.
v1	Vector \(\mathbf{v}_1\) directed along the \(\sigma\)-orbital to the nearest-neighbor Atom in Bond 1.
v2	Vector \(\mathbf{v}_2\) directed along the \(\sigma\)-orbital to the nearest-neighbor Atom in Bond 2.
v3	Vector \(\mathbf{v}_3\) directed along the \(\sigma\)-orbital to the nearest-neighbor Atom in Bond 3.
vpi	General \(\pi\)-orbital axis vector (\(\mathbf{v}_{\pi}\)) formed by the terminii of Vectors Vectors v1, v2, and v3.

Methods

POAVdict([rad2deg])	Return dictionary of POAV2 class attributes.
todict()	Return dict of constructor parameters.

Attributes Summary

T	\(\frac{1}{6}\) the volume of the tetrahedron defined by Vectors V1, V2, and V3.
m	\(s\) character content of the \(\pi\)-orbital (\(s^mp\)) for \(sp^3\) normalized hybridization.
n1	\(p\) character content of the \(\sigma\)-orbital hybridization for \(\sigma_1\) bond.
n2	\(p\) character content of the \(\sigma\)-orbital hybridization for \(\sigma_2\) bond.
n3	\(p\) character content of the \(\sigma\)-orbital hybridization for \(\sigma_3\) bond.

Methods Summary

POAVdict([rad2deg])

Return dictionary of POAV2 class attributes.

Attributes Documentation

T

\(\frac{1}{6}\) the volume of the tetrahedron defined by Vectors V1, V2, and V3.

\[T = \cos\theta_{12}\cos\theta_{23}\cos\theta_{31}\times \frac{|\mathbf{V}_1\cdot(\mathbf{V}_2\times\mathbf{V}_3)|}{6}\]

m

\(s\) character content of the \(\pi\)-orbital (\(s^mp\)) for \(sp^3\) normalized hybridization.

n1

\(p\) character content of the \(\sigma\)-orbital hybridization for \(\sigma_1\) bond.

n2

\(p\) character content of the \(\sigma\)-orbital hybridization for \(\sigma_2\) bond.

n3

\(p\) character content of the \(\sigma\)-orbital hybridization for \(\sigma_3\) bond.

Methods Documentation

POAVdict(rad2deg=False)

Return dictionary of POAV2 class attributes.