Struct FixedAtomPool

Source

pub struct FixedAtomPool {
    pub positions: Vec<Vec3>,
    pub types: Vec<TypeIdx>,
    pub charges: Vec<f32>,
    pub donor_for_h: Vec<u32>,
}

Expand description

Fixed atoms: backbone, Gly/Ala sidechains, ligands, solvent.

Fields§

§positions: Vec<Vec3>

Per-atom coordinates.

§types: Vec<TypeIdx>

Per-atom DREIDING type.

§charges: Vec<f32>

Per-atom partial charges (e).

§donor_for_h: Vec<u32>

H -> local donor index (u32::MAX = not an H, or no donor recorded).

Trait Implementations§

Source §

impl Clone for FixedAtomPool

Source §

fn clone(&self) -> FixedAtomPool

Returns a duplicate of the value. Read more

1.0.0 · Source§

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

Performs copy-assignment from source. Read more

Source §

impl Debug for FixedAtomPool

Source §

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

§

impl UnwindSafe for FixedAtomPool

Blanket Implementations§

Source §

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

Source §

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

Source §

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

Source §

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

Source §

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

Source §

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

Mutably borrows from an owned value. Read more

Source §

impl<T> ByRef<T> for T

Source §

fn by_ref(&self) -> &T

Source §

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

Source §

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

Source §

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

Source §

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

Source §

impl<T> From<T> for T

Source §

fn from(t: T) -> T

Returns the argument unchanged.

Source §

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

Source §

fn into(self) -> U

Calls U::from(self).

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

Source §

impl<T> IntoEither for T

Source §

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

Source §

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

Source §