Enum UffType 

pub enum UffType {
    C_3,
    C_2,
    C_1,
    C_R,
    N_3,
    N_2,
    N_1,
    N_R,
    O_3,
    O_2,
    O_1,
    O_R,
    S_3,
    S_2,
    S_R,
    P_3,
    P_R,
    H_,
    F_,
    Cl,
    Br,
    I_,
    Li,
    Na,
    K,
    Ca,
    Mg,
    Fe,
    Co,
    Ni,
    Cu,
    Zn,
    Mn,
    Cr,
    V_,
    Mo,
    W_,
    Pd,
    Pt,
    Au,
    Ag,
    Hg,
    Al,
    Si,
    Unknown,
}

UFF atom type, following the notation in Rappé 1992 Table 1.

The underscore in names like C_3 replaces the period used in the paper (C.3) to form valid Rust identifiers.

Variants

C_3

C_2

C_1

C_R

N_3

N_2

N_1

N_R

O_3

O_2

O_1

O_R

S_3

S_2

S_R

P_3

P_R

H_

F_

Cl

Br

I_

Li

Na

K

Ca

Mg

Fe

Co

Ni

Cu

Zn

Mn

Cr

V_

Mo

W_

Pd

Pt

Au

Ag

Hg

Al

Si

Unknown

Implementations

impl UffType

pub fn r1(self) -> f64

UFF parameter: single-bond radius r1 (Å).

pub fn theta0(self) -> f64

UFF parameter: natural valence angle θ₀ (degrees).

pub fn x1(self) -> f64

UFF parameter: nonbonded distance x₁ (Å).

pub fn d1(self) -> f64

UFF parameter: nonbonded well depth D₁ (kcal/mol).

Trait Implementations

impl Clone for UffType

fn clone(&self) -> UffType

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Copy for UffType

impl Debug for UffType

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Eq for UffType

impl Hash for UffType

fn hash<__H: Hasher>(&self, state: &mut __H)

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl PartialEq for UffType

fn eq(&self, other: &UffType) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for UffType