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StepInfo

molpack::handler

Struct StepInfo

pub struct StepInfo {
    pub loop_idx: usize,
    pub max_loops: usize,
    pub phase: PhaseInfo,
    pub fdist: F,
    pub frest: F,
    pub improvement_pct: F,
    pub radscale: F,
    pub precision: F,
    pub relaxer_acceptance: Vec<(usize, F)>,
}

Expand description

Per-iteration progress snapshot.

Fields§

§loop_idx: usize

0-based loop iteration within the current phase.

§max_loops: usize

Maximum loops for this phase.

§phase: PhaseInfo

Current phase info.

§fdist: F

Max inter-molecular overlap violation (0.0 = no overlap).

§frest: F

Max constraint violation (0.0 = all constraints satisfied).

§improvement_pct: F

Improvement from last iteration, as percentage (positive = improving).

§radscale: F

Current radius scaling factor (starts at discale, decays to 1.0).

§precision: F

Convergence precision target.

§relaxer_acceptance: Vec<(usize, F)>

Relaxer acceptance rates: (type_index, acceptance_rate).

Trait Implementations§

impl Clone for StepInfo

fn clone(&self) -> StepInfo

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 StepInfo

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

impl Freeze for StepInfo

impl RefUnwindSafe for StepInfo

impl Send for StepInfo

impl Sync for StepInfo

impl Unpin for StepInfo

impl UnsafeUnpin for StepInfo

impl UnwindSafe for StepInfo

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