Struct UffInversion

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pub struct UffInversion {
    pub idx_i: usize,
    pub idx_j: usize,
    pub idx_k: usize,
    pub idx_l: usize,
    pub k_inv: f64,
    pub c0: f64,
    pub c1: f64,
    pub c2: f64,
}

Expand description

Wilson-Decius-Cross inversion term for near-planar UFF centers.

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§idx_i: usize§idx_j: usize§idx_k: usize§idx_l: usize§k_inv: f64§c0: f64§c1: f64§c2: f64

Trait Implementations§

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impl ForceFieldContribution for UffInversion

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fn evaluate_energy_and_inject_gradient( &self, coords: &[f64], grad: &mut [f64], ) -> f64

Evaluate the energy term and accumulate its Cartesian gradient contribution.

Auto Trait Implementations§

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impl UnwindSafe for UffInversion

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> 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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