Struct EmbeddedQeqConfig

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pub struct EmbeddedQeqConfig {
    pub cutoff_radius: f64,
    pub qeq: QeqConfig,
}

Expand description

Configuration for embedded QEq calculations.

In embedded QEq, atoms from surrounding biomolecules (with fixed charges) contribute an external electrostatic potential that polarizes the ligand’s charge distribution.

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§cutoff_radius: f64

Cutoff radius for including environment atoms (Ångströms).

Atoms within this distance from any ligand atom contribute to the external electrostatic potential. Default is 10.0 Å.

§qeq: QeqConfig

QEq solver configuration for the ligand.

Trait Implementations§

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impl Clone for EmbeddedQeqConfig

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fn clone(&self) -> EmbeddedQeqConfig

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 EmbeddedQeqConfig

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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 EmbeddedQeqConfig

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fn default() -> Self

Returns the “default value” for a type. Read more

Auto Trait Implementations§

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impl UnwindSafe for EmbeddedQeqConfig

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

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impl<T> ByRef<T> for T

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fn by_ref(&self) -> &T

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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> DistributionExt for T
where T: ?Sized,

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fn rand<T>(&self, rng: &mut (impl Rng + ?Sized)) -> T
where Self: Distribution<T>,

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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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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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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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