qualia_core_db::specialized_libs::chemistry_modeling

Struct StructuralProperties

pub struct StructuralProperties {
    pub molecular_mass: f64,
    pub formula: String,
    pub atom_count: usize,
    pub nuclear_repulsion_energy: Option<f64>,
    pub center_of_mass: [f64; 3],
    pub principal_moments_of_inertia: [f64; 3],
}

Expand description

Exact structural / mass properties of a molecule (see the methods on [ChemistryModelingLibrary]). Every field is computed from a closed-form definition over atomic data and geometry, not an approximation or fit.

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§molecular_mass: f64

Total molecular mass (amu), from standard atomic weights.

§formula: String

Molecular formula in Hill notation.

§atom_count: usize

Number of atoms.

§nuclear_repulsion_energy: Option<f64>

Nuclear repulsion energy Σ Z_i Z_j / r_ij (Hartree when coords are in bohr); None when the geometry/charges cannot support it.

§center_of_mass: [f64; 3]

Center of mass (same length unit as the coordinates).

§principal_moments_of_inertia: [f64; 3]

Principal moments of inertia, ascending (amu·length²).

Trait Implementations§

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impl Clone for StructuralProperties

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fn clone(&self) -> StructuralProperties

Returns a duplicate of the value. Read more

1.0.0 (const: unstable) · Source§

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more

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impl Debug for StructuralProperties

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

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impl UnwindSafe for StructuralProperties

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impl<S, A> Aggregate<Result<S, Error>> for A
where A: Aggregate<S>,

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fn from_shares<T>(iter: T) -> Result<A, Error>
where T: IntoIterator<Item = Result<S, Error>>,

Aggregate shares in an MPC protocol.

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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> Downcast<T> for T

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fn downcast(&self) -> &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> FromRef<T> for T
where T: Clone,

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fn from_ref(input: &T) -> T

Converts to this type from a reference to the input type.

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impl<T> Instrument for T

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fn instrument(self, span: Span) -> Instrumented<Self>

Instruments this type with the provided [Span], returning an Instrumented wrapper. Read more

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fn in_current_span(self) -> Instrumented<Self>

Instruments this type with the current Span, returning an Instrumented wrapper. Read more

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impl<T, U> Into for 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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