Skip to main content

ConformerConfig

Struct ConformerConfig

pub struct ConformerConfig {
    pub count: usize,
    pub rmsd_threshold: f64,
    pub force_field: ConformerForceField,
    pub noise_sigma_deg: f64,
}

Expand description

Configuration for conformer ensemble generation.

count: number of conformers to attempt (before RMSD pruning).
rmsd_threshold: minimum Kabsch-aligned RMSD (Å) between retained conformers. Set to 0.0 to disable pruning.
force_field: minimization engine after ETKDG placement.
noise_sigma_deg: standard deviation of Gaussian torsion noise (degrees). Default 30°; set to 0.0 for deterministic single-conformer generation.

Fields§

§count: usize§rmsd_threshold: f64§force_field: ConformerForceField§noise_sigma_deg: f64

Trait Implementations§

impl Clone for ConformerConfig

fn clone(&self) -> ConformerConfig

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 ConformerConfig

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

Formats the value using the given formatter. Read more

impl Default for ConformerConfig

fn default() -> Self

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

Auto Trait Implementations§

impl Freeze for ConformerConfig

impl RefUnwindSafe for ConformerConfig

impl Send for ConformerConfig

impl Sync for ConformerConfig

impl Unpin for ConformerConfig

impl UnsafeUnpin for ConformerConfig

impl UnwindSafe for ConformerConfig

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<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> 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.