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.