Skip to main content
← OpenMECP Documentation

ScanPointResult

omecp::pes_scan

Struct ScanPointResult 

Source 
pub struct ScanPointResult {
    pub coord1: f64,
    pub coord2: f64,
    pub energy_a: f64,
    pub energy_b: f64,
    pub energy_diff: f64,
    pub converged: bool,
    pub num_steps: usize,
    pub geometry: Geometry,
}
Expand description

Represents the result of a single PES scan point.

Fields§

§coord1: f64

First scan coordinate value

§coord2: f64

Second scan coordinate value (may be dummy for 1D scans)

§energy_a: f64

Energy of state A at this point

§energy_b: f64

Energy of state B at this point

§energy_diff: f64

Energy difference (E_A - E_B)

§converged: bool

Whether the optimization converged at this point

§num_steps: usize

Number of optimization steps taken

§geometry: Geometry

Final geometry at this scan point

Trait Implementations§

Source§

impl Clone for ScanPointResult

Source§

fn clone(&self) -> ScanPointResult

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 ScanPointResult

Source§

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

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> 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> From<T> for T

Source§

fn from(t: T) -> T

Returns the argument unchanged.

Source§

impl<T, U> Into<U> 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> Same for T

Source§

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.
Source§

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

Source§

type Owned = T

The resulting type after obtaining ownership.
Source§

fn to_owned(&self) -> T

Creates owned data from borrowed data, usually by cloning. Read more
Source§

fn clone_into(&self, target: &mut T)

Uses borrowed data to replace owned data, usually by cloning. Read more
Source§

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

Source§

type Error = Infallible

The type returned in the event of a conversion error.
Source§

fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.
Source§

impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

Source§

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.
Source§

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.