pub struct StdaUvVisSpectrum {
pub energies_ev: Vec<f64>,
pub wavelengths_nm: Vec<f64>,
pub absorptivity: Vec<f64>,
pub excitations: Vec<StdaExcitation>,
pub sigma: f64,
pub broadening: BroadeningType,
pub notes: Vec<String>,
}Expand description
sTDA-xTB UV-Vis spectrum with proper excitations and oscillator strengths.
Fields§
§energies_ev: Vec<f64>Energy axis in eV.
wavelengths_nm: Vec<f64>Wavelength axis in nm.
absorptivity: Vec<f64>Molar absorptivity (ε) axis (L/(mol·cm)).
excitations: Vec<StdaExcitation>Excitations used for the spectrum.
sigma: f64Broadening width in eV.
broadening: BroadeningTypeBroadening type used.
notes: Vec<String>Notes.
Trait Implementations§
Source§impl Clone for StdaUvVisSpectrum
impl Clone for StdaUvVisSpectrum
Source§fn clone(&self) -> StdaUvVisSpectrum
fn clone(&self) -> StdaUvVisSpectrum
Returns a duplicate of the value. Read more
1.0.0 · Source§fn clone_from(&mut self, source: &Self)
fn clone_from(&mut self, source: &Self)
Performs copy-assignment from
source. Read moreSource§impl Debug for StdaUvVisSpectrum
impl Debug for StdaUvVisSpectrum
Source§impl<'de> Deserialize<'de> for StdaUvVisSpectrum
impl<'de> Deserialize<'de> for StdaUvVisSpectrum
Source§fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
Deserialize this value from the given Serde deserializer. Read more
Auto Trait Implementations§
impl Freeze for StdaUvVisSpectrum
impl RefUnwindSafe for StdaUvVisSpectrum
impl Send for StdaUvVisSpectrum
impl Sync for StdaUvVisSpectrum
impl Unpin for StdaUvVisSpectrum
impl UnsafeUnpin for StdaUvVisSpectrum
impl UnwindSafe for StdaUvVisSpectrum
Blanket Implementations§
Source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
Source§fn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more
Source§impl<T> CloneToUninit for Twhere
T: Clone,
impl<T> CloneToUninit for Twhere
T: Clone,
Source§impl<T> IntoEither for T
impl<T> IntoEither for T
Source§fn into_either(self, into_left: bool) -> Either<Self, Self>
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 moreSource§fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
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 moreSource§impl<T> Pointable for T
impl<T> Pointable for T
Source§impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
Source§fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
self from the equivalent element of its
superset. Read moreSource§fn is_in_subset(&self) -> bool
fn is_in_subset(&self) -> bool
Checks if
self is actually part of its subset T (and can be converted to it).Source§fn to_subset_unchecked(&self) -> SS
fn to_subset_unchecked(&self) -> SS
Use with care! Same as
self.to_subset but without any property checks. Always succeeds.Source§fn from_subset(element: &SS) -> SP
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.