Struct MdFrame

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pub struct MdFrame {
    pub step: usize,
    pub time_fs: f64,
    pub coords: Vec<f64>,
    pub potential_energy_kcal_mol: f64,
    pub kinetic_energy_kcal_mol: f64,
    pub temperature_k: f64,
}

Expand description

One trajectory frame for molecular-dynamics sampling.

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§step: usize

Integration step index.

§time_fs: f64

Elapsed simulation time in femtoseconds.

§coords: Vec<f64>

Flat xyz coordinates in angstroms.

§potential_energy_kcal_mol: f64

Potential energy from UFF in kcal/mol.

§kinetic_energy_kcal_mol: f64

Kinetic energy in kcal/mol.

§temperature_k: f64

Instantaneous temperature estimate in K.

Trait Implementations§

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impl Clone for MdFrame

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fn clone(&self) -> MdFrame

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 MdFrame

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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 MdFrame

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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 Serialize for MdFrame

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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

Auto Trait Implementations§

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impl UnwindSafe for MdFrame

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> 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 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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