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RestraintSpec

molpack::script

Enum RestraintSpec

pub enum RestraintSpec {
    InsideBox {
        min: [f64; 3],
        max: [f64; 3],
    },
    InsideSphere {
        center: [f64; 3],
        radius: f64,
    },
    OutsideSphere {
        center: [f64; 3],
        radius: f64,
    },
    AbovePlane {
        normal: [f64; 3],
        distance: f64,
    },
    BelowPlane {
        normal: [f64; 3],
        distance: f64,
    },
    InsideCube {
        origin: [f64; 3],
        side: f64,
    },
    OutsideCube {
        origin: [f64; 3],
        side: f64,
    },
    OutsideBox {
        min: [f64; 3],
        max: [f64; 3],
    },
    InsideEllipsoid {
        center: [f64; 3],
        axes: [f64; 3],
        exponent: f64,
    },
    OutsideEllipsoid {
        center: [f64; 3],
        axes: [f64; 3],
        exponent: f64,
    },
    InsideCylinder {
        center: [f64; 3],
        axis: [f64; 3],
        radius: f64,
        length: f64,
    },
    OutsideCylinder {
        center: [f64; 3],
        axis: [f64; 3],
        radius: f64,
        length: f64,
    },
}

Expand description

AtomRestraint as it appears in the script, before being mapped to a concrete AtomRestraint implementation.

Variants§

InsideBox

Fields

§min: [f64; 3]

§max: [f64; 3]

InsideSphere

Fields

§center: [f64; 3]

§radius: f64

OutsideSphere

Fields

§center: [f64; 3]

§radius: f64

AbovePlane

over plane — atom must lie above the plane.

Fields

§normal: [f64; 3]

§distance: f64

BelowPlane

below plane — atom must lie below the plane.

Fields

§normal: [f64; 3]

§distance: f64

InsideCube

inside cube x0 y0 z0 d — atom inside an axis-aligned cube.

Fields

§origin: [f64; 3]

§side: f64

OutsideCube

outside cube x0 y0 z0 d — atom outside an axis-aligned cube.

Fields

§origin: [f64; 3]

§side: f64

OutsideBox

outside box xmin ymin zmin xmax ymax zmax — atom outside a box.

Fields

§min: [f64; 3]

§max: [f64; 3]

InsideEllipsoid

inside ellipsoid a1 a2 a3 b1 b2 b3 c — center, semi-axes, exponent.

Fields

§center: [f64; 3]

§axes: [f64; 3]

§exponent: f64

OutsideEllipsoid

outside ellipsoid a1 a2 a3 b1 b2 b3 c — center, semi-axes, exponent.

Fields

§center: [f64; 3]

§axes: [f64; 3]

§exponent: f64

InsideCylinder

inside cylinder a1 a2 a3 d1 d2 d3 r l — center, axis, radius, length.

Fields

§center: [f64; 3]

§axis: [f64; 3]

§radius: f64

§length: f64

OutsideCylinder

outside cylinder a1 a2 a3 d1 d2 d3 r l — center, axis, radius, length.

Fields

§center: [f64; 3]

§axis: [f64; 3]

§radius: f64

§length: f64

Trait Implementations§

impl Clone for RestraintSpec

fn clone(&self) -> RestraintSpec

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 RestraintSpec

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

impl Freeze for RestraintSpec

impl RefUnwindSafe for RestraintSpec

impl Send for RestraintSpec

impl Sync for RestraintSpec

impl Unpin for RestraintSpec

impl UnsafeUnpin for RestraintSpec

impl UnwindSafe for RestraintSpec

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