pub struct WhimDescriptors {
pub eigenvalues: [f64; 3],
pub lambda: [f64; 3],
pub nu: [f64; 3],
pub gamma: [f64; 3],
pub eta: [f64; 3],
pub total_spread: f64,
pub anisotropy: f64,
pub directional: f64,
pub kurtosis: f64,
}Expand description
WHIM descriptor result for a molecule.
Fields§
§eigenvalues: [f64; 3]Eigenvalues of the weighted covariance matrix (λ1 ≥ λ2 ≥ λ3).
lambda: [f64; 3]Directional WHIM: spread along each principal axis.
nu: [f64; 3]Directional shape: ν_i = λ_i / (λ1 + λ2 + λ3).
gamma: [f64; 3]Directional symmetry: γ_i (third moment / λ_i^1.5).
eta: [f64; 3]Directional kurtosis: η_i (fourth moment / λ_i^2).
total_spread: f64Total spread: T = λ1 + λ2 + λ3.
anisotropy: f64Anisotropy: A = 1 − (3 * product / T^2)^(1/3). 0 = isotropic (sphere), 1 = maximally anisotropic.
directional: f64Directional index: D = product of directional symmetries.
kurtosis: f64Global kurtosis: K = sum of η_i.
Trait Implementations§
Source§impl Clone for WhimDescriptors
impl Clone for WhimDescriptors
Source§fn clone(&self) -> WhimDescriptors
fn clone(&self) -> WhimDescriptors
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 WhimDescriptors
impl Debug for WhimDescriptors
Source§impl<'de> Deserialize<'de> for WhimDescriptors
impl<'de> Deserialize<'de> for WhimDescriptors
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 WhimDescriptors
impl RefUnwindSafe for WhimDescriptors
impl Send for WhimDescriptors
impl Sync for WhimDescriptors
impl Unpin for WhimDescriptors
impl UnsafeUnpin for WhimDescriptors
impl UnwindSafe for WhimDescriptors
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.