pub struct Descriptors3D {
pub radius_of_gyration: f64,
pub asphericity: f64,
pub eccentricity: f64,
pub npr1: f64,
pub npr2: f64,
pub sphericity: f64,
pub span: f64,
}Expand description
3D molecular shape descriptors computed from atomic coordinates.
Fields§
§radius_of_gyration: f64Radius of gyration (Å).
asphericity: f64Asphericity (0 = sphere, 1 = rod).
eccentricity: f64Eccentricity (0 = sphere).
npr1: f64Principal moments of inertia ratios (NPR1 = I1/I3, NPR2 = I2/I3).
npr2: f64§sphericity: f64Sphericity (0 = asymmetric, 1 = sphere).
span: f64Molecular span: max distance between any two atoms (Å).
Trait Implementations§
Source§impl Clone for Descriptors3D
impl Clone for Descriptors3D
Source§fn clone(&self) -> Descriptors3D
fn clone(&self) -> Descriptors3D
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 Descriptors3D
impl Debug for Descriptors3D
Source§impl<'de> Deserialize<'de> for Descriptors3D
impl<'de> Deserialize<'de> for Descriptors3D
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 Descriptors3D
impl RefUnwindSafe for Descriptors3D
impl Send for Descriptors3D
impl Sync for Descriptors3D
impl Unpin for Descriptors3D
impl UnsafeUnpin for Descriptors3D
impl UnwindSafe for Descriptors3D
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.