PetsRecord

feos_pets

Struct PetsRecord 

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pub struct PetsRecord {
    pub sigma: f64,
    pub epsilon_k: f64,
    pub viscosity: Option<[f64; 4]>,
    pub diffusion: Option<[f64; 5]>,
    pub thermal_conductivity: Option<[f64; 4]>,
}
Expand description

PeTS parameter set.

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§sigma: f64

Segment diameter in units of Angstrom

§epsilon_k: f64

Energetic parameter in units of Kelvin

§viscosity: Option<[f64; 4]>

Entropy scaling parameters for viscosity

§diffusion: Option<[f64; 5]>

Entropy scaling parameters for self-diffusion coefficient

§thermal_conductivity: Option<[f64; 4]>

Entropy scaling parameters for thermal conductivity

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impl PetsRecord

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pub fn new( sigma: f64, epsilon_k: f64, viscosity: Option<[f64; 4]>, diffusion: Option<[f64; 5]>, thermal_conductivity: Option<[f64; 4]>, ) -> PetsRecord

Trait Implementations§

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impl Clone for PetsRecord

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fn clone(&self) -> PetsRecord

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 PetsRecord

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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 Default for PetsRecord

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fn default() -> PetsRecord

Returns the “default value” for a type. Read more
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impl<'de> Deserialize<'de> for PetsRecord

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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 Display for PetsRecord

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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 Serialize for PetsRecord

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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<T> Any for T
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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> From<T> for T

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Calls U::from(self).

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const ALIGN: usize

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type Init = T

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

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type Output = T

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impl<SS, SP> SupersetOf<SS> for SP
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fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more
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fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).
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fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.
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fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.
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type Owned = T

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