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ValidationReport

molpack::validation

Struct ValidationReport

pub struct ValidationReport {
    pub expected_atoms: usize,
    pub actual_atoms: usize,
    pub expected_molecules: usize,
    pub atom_count_ok: bool,
    pub molecule_count_ok: bool,
    pub distance_ok: bool,
    pub constraints_ok: bool,
    pub metrics: ViolationMetrics,
}

Expand description

Validation report for a packing run.

Fields§

§expected_atoms: usize§actual_atoms: usize§expected_molecules: usize§atom_count_ok: bool

Atom count exactly matches expanded target specification.

§molecule_count_ok: bool

Molecule count exactly matches expanded target specification.

§distance_ok: bool

Distance violations satisfy precision threshold.

§constraints_ok: bool

Constraint violations satisfy precision threshold.

§metrics: ViolationMetrics

Detailed metrics.

Implementations§

impl ValidationReport

pub fn is_valid(&self) -> bool

Trait Implementations§

impl Clone for ValidationReport

fn clone(&self) -> ValidationReport

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

impl Debug for ValidationReport

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

impl Freeze for ValidationReport

impl RefUnwindSafe for ValidationReport

impl Send for ValidationReport

impl Sync for ValidationReport

impl Unpin for ValidationReport

impl UnsafeUnpin for ValidationReport

impl UnwindSafe for ValidationReport

Blanket Implementations§

impl<T> Any for T
where T: 'static + ?Sized,

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

impl<T> Borrow<T> for T
where T: ?Sized,

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

impl<T> BorrowMut<T> for T
where T: ?Sized,

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

Mutably borrows from an owned value. Read more

impl<ST, DT> CastableFrom<ST, Initialized, Initialized> for DT
where ST: ?Sized, DT: ?Sized,

impl<ST, DT> CastableFrom<ST, Uninit, Uninit> for DT
where ST: ?Sized, DT: ?Sized,

impl<T> CloneToUninit for T
where T: Clone,

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

impl<T> From<T> for T

fn from(t: T) -> T

Returns the argument unchanged.

impl<T, U> Into<U> for T
where U: From<T>,

fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

impl<T> Read<Exclusive, BecauseExclusive> for T
where T: ?Sized,

impl<T> ToOwned for T
where T: Clone,

type Owned = T

The resulting type after obtaining ownership.

fn to_owned(&self) -> T

Creates owned data from borrowed data, usually by cloning. Read more

fn clone_into(&self, target: &mut T)

Uses borrowed data to replace owned data, usually by cloning. Read more

impl<T, U> TryFrom<U> for T
where U: Into<T>,

type Error = Infallible

The type returned in the event of a conversion error.

fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.

impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.

impl<V, T> VZip<V> for T
where V: MultiLane<T>,

fn vzip(self) -> V