pub struct UFFInversionContrib {
pub at1: usize,
pub at2: usize,
pub at3: usize,
pub at4: usize,
pub force_constant: f64,
pub c0: f64,
pub c1: f64,
pub c2: f64,
}Expand description
Pre-computed UFF inversion contribution (out-of-plane) Matches RDKit’s InversionContrib exactly: E = K * (C0 + C1sinY + C2cos2W) where Y is the Wilson out-of-plane angle. For SP2 C/N/O: C0=1, C1=-1, C2=0 → E = K*(1-sinY)
Fields§
§at1: usizeNeighbor atom 1 (idx1 in RDKit)
at2: usizeCentral atom (idx2 in RDKit)
at3: usizeNeighbor atom 2 (idx3 in RDKit)
at4: usizeNeighbor atom 3 (idx4 in RDKit)
force_constant: f64§c0: f64§c1: f64§c2: f64Trait Implementations§
Source§impl Clone for UFFInversionContrib
impl Clone for UFFInversionContrib
Source§fn clone(&self) -> UFFInversionContrib
fn clone(&self) -> UFFInversionContrib
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 moreAuto Trait Implementations§
impl Freeze for UFFInversionContrib
impl RefUnwindSafe for UFFInversionContrib
impl Send for UFFInversionContrib
impl Sync for UFFInversionContrib
impl Unpin for UFFInversionContrib
impl UnsafeUnpin for UFFInversionContrib
impl UnwindSafe for UFFInversionContrib
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.