SolvateConfig

Struct SolvateConfig

pub struct SolvateConfig {
    pub margin: f64,
    pub water_spacing: f64,
    pub vdw_cutoff: f64,
    pub remove_existing: bool,
    pub cations: Vec<Cation>,
    pub anions: Vec<Anion>,
    pub target_charge: i32,
    pub rng_seed: Option<u64>,
}

Expand description

Configuration parameters controlling solvent placement and ionization.

Fields§

§margin: f64

Margin (Å) added in every direction around the solute before packing solvent.

§water_spacing: f64

Distance (Å) between candidate water grid points.

§vdw_cutoff: f64

Minimum separation (Å) between new waters and existing heavy atoms.

§remove_existing: bool

Whether to remove pre-existing solvent/ions before generating the new box.

§cations: Vec<Cation>

Cation species available for ionic substitution.

§anions: Vec<Anion>

Anion species available for ionic substitution.

§target_charge: i32

Target total charge after solvating (solute + ions + water).

§rng_seed: Option<u64>

Optional RNG seed for deterministic solvent orientation.

Trait Implementations§

impl Clone for SolvateConfig

fn clone(&self) -> SolvateConfig

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

impl Debug for SolvateConfig

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

Formats the value using the given formatter. Read more

impl Default for SolvateConfig

fn default() -> Self

Produces a rectangular water box with 10 Å padding and physiological NaCl by default.

Auto Trait Implementations§

impl Freeze for SolvateConfig

impl RefUnwindSafe for SolvateConfig

impl Send for SolvateConfig

impl Sync for SolvateConfig

impl Unpin for SolvateConfig

impl UnwindSafe for SolvateConfig

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> Same for T

type Output = T

Should always be Self

impl<SS, SP> SupersetOf<SS> for SP
where SS: SubsetOf<SP>,

fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more

fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).

fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.

fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.

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.

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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