pub struct FukuiDescriptors {
pub num_atoms: usize,
pub f_plus: Vec<f64>,
pub f_minus: Vec<f64>,
pub f_radical: Vec<f64>,
pub dual_descriptor: Vec<f64>,
pub condensed: Vec<CondensedFukuiAtom>,
pub homo_energy: f64,
pub lumo_energy: f64,
pub gap: f64,
pub validity_notes: Vec<String>,
}Expand description
Fukui workflow output, including atom-wise condensed descriptors.
Fields§
§num_atoms: usizeNumber of atoms in the system.
f_plus: Vec<f64>Nucleophilic-attack susceptibility proxy per atom.
f_minus: Vec<f64>Electrophilic-attack susceptibility proxy per atom.
f_radical: Vec<f64>Radical-attack susceptibility proxy per atom.
dual_descriptor: Vec<f64>Dual descriptor (f+ - f-) per atom.
condensed: Vec<CondensedFukuiAtom>Condensed atom-wise summary.
homo_energy: f64HOMO energy in eV.
lumo_energy: f64LUMO energy in eV.
gap: f64HOMO-LUMO gap in eV.
validity_notes: Vec<String>Domain and confidence caveats for interpretation.
Trait Implementations§
Source§impl Clone for FukuiDescriptors
impl Clone for FukuiDescriptors
Source§fn clone(&self) -> FukuiDescriptors
fn clone(&self) -> FukuiDescriptors
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 FukuiDescriptors
impl Debug for FukuiDescriptors
Source§impl<'de> Deserialize<'de> for FukuiDescriptors
impl<'de> Deserialize<'de> for FukuiDescriptors
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 FukuiDescriptors
impl RefUnwindSafe for FukuiDescriptors
impl Send for FukuiDescriptors
impl Sync for FukuiDescriptors
impl Unpin for FukuiDescriptors
impl UnsafeUnpin for FukuiDescriptors
impl UnwindSafe for FukuiDescriptors
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.