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Element

xtalforge_core::elements

Struct Element 

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pub struct Element {
Show 13 fields
    pub z: u8,
    pub symbol: String,
    pub name: String,
    pub mass: f64,
    pub covalent_radius: f64,
    pub vdw_radius: f64,
    pub color: [u8; 3],
    pub is_metal: bool,
    pub valence: Option<u8>,
    pub electronegativity: Option<f64>,
    pub pyykko_single: Option<f64>,
    pub pyykko_double: Option<f64>,
    pub pyykko_aromatic: Option<f64>,

}
Expand description

Reference data for one element or species.

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§z: u8

Atomic number; 0 for the dummy species X.

§symbol: String

Element symbol, for example Fe, D or X.

§name: String

Full English name.

§mass: f64

Standard atomic mass in unified atomic mass units.

§covalent_radius: f64

Cordero 2008 covalent radius in Angstrom.

§vdw_radius: f64

van der Waals radius in Angstrom (Bondi where defined).

§color: [u8; 3]

Default Jmol/CPK colour as 0-255 RGB.

§is_metal: bool

Whether the element is a metal in the reference table.

§valence: Option<u8>

Typical valence used by the UFF atom typer, when defined.

§electronegativity: Option<f64>

Pauling electronegativity, when defined.

§pyykko_single: Option<f64>

Pyykko single-bond covalent radius in Angstrom.

§pyykko_double: Option<f64>

Pyykko double-bond covalent radius in Angstrom.

§pyykko_aromatic: Option<f64>

Pyykko aromatic radius in Angstrom (single radius when no double one).

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impl Element

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pub fn is_dummy(&self) -> bool

Whether this is the dummy connection-point species X.

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pub fn is_isotope(&self) -> bool

Whether this is an isotope species such as deuterium.

Trait Implementations§

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impl Clone for Element

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fn clone(&self) -> Self

Returns a duplicate of the value. Read more
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fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for Element

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

Formats the value using the given formatter. Read more
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impl<'de> Deserialize<'de> for Element

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fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>
where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more
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impl PartialEq for Element

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

Equality operator ==. Read more
1.0.0 (const: unstable) · Source§

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

Inequality operator !=. Read more
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impl Serialize for Element

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fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>
where __S: Serializer,

Serialize this value into the given Serde serializer. Read more
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impl StructuralPartialEq for Element

Auto Trait Implementations§

Blanket Implementations§

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more
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impl<T> Borrow<T> for T
where T: ?Sized,

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fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more
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impl<T> BorrowMut<T> for T
where T: ?Sized,

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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more
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impl<T> CloneToUninit for T
where T: Clone,

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
Performs copy-assignment from self to dest. Read more
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impl<T> DeserializeOwned for T
where T: for<'de> Deserialize<'de>,

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impl<T> From<T> for T

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fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into<U> for T
where U: From<T>,

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fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

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impl<T> IntoEither for T

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fn into_either(self, into_left: bool) -> Either<Self, Self> ⓘ

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more
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fn into_either_with<F>(self, into_left: F) -> Either<Self, Self> ⓘ
where F: FnOnce(&Self) -> bool,

Converts self into a Left variant of Either<Self, Self> if into_left(&self) returns true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more
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impl<T> Pointable for T

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const ALIGN: usize

The alignment of pointer.
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type Init = T

The type for initializers.
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unsafe fn init(init: <T as Pointable>::Init) -> usize

Initializes a with the given initializer. Read more
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unsafe fn deref<'a>(ptr: usize) -> &'a T

Dereferences the given pointer. Read more
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unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T

Mutably dereferences the given pointer. Read more
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unsafe fn drop(ptr: usize)

Drops the object pointed to by the given pointer. Read more
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impl<T> Same for T

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type Output = T

Should always be Self
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impl<T> ToOwned for T
where T: Clone,

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type Owned = T

The resulting type after obtaining ownership.
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fn to_owned(&self) -> T

Creates owned data from borrowed data, usually by cloning. Read more
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fn clone_into(&self, target: &mut T)

Uses borrowed data to replace owned data, usually by cloning. Read more
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impl<T, U> TryFrom<U> for T
where U: Into<T>,

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type Error = !

The type returned in the event of a conversion error.
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fn try_from(value: U) -> Result<T, !>

Performs the conversion.
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impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

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type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.
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fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.