pub struct UffHeuristicEnergy {
pub raw_energy_kcal_mol: f64,
pub aromatic_stabilization_kcal_mol: f64,
pub corrected_energy_kcal_mol: f64,
pub aromatic_bond_count: usize,
pub notes: Vec<String>,
}Expand description
UFF energy enriched with aromaticity-aware correction metadata.
Fields§
§raw_energy_kcal_mol: f64Raw UFF energy in kcal/mol.
aromatic_stabilization_kcal_mol: f64Aromatic stabilization correction in kcal/mol (negative lowers energy).
corrected_energy_kcal_mol: f64Corrected heuristic energy in kcal/mol.
aromatic_bond_count: usizeNumber of aromatic bonds found in the parsed molecular graph.
notes: Vec<String>Interpretation notes for downstream consumers.
Trait Implementations§
Source§impl Clone for UffHeuristicEnergy
impl Clone for UffHeuristicEnergy
Source§fn clone(&self) -> UffHeuristicEnergy
fn clone(&self) -> UffHeuristicEnergy
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 UffHeuristicEnergy
impl Debug for UffHeuristicEnergy
Source§impl<'de> Deserialize<'de> for UffHeuristicEnergy
impl<'de> Deserialize<'de> for UffHeuristicEnergy
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 UffHeuristicEnergy
impl RefUnwindSafe for UffHeuristicEnergy
impl Send for UffHeuristicEnergy
impl Sync for UffHeuristicEnergy
impl Unpin for UffHeuristicEnergy
impl UnsafeUnpin for UffHeuristicEnergy
impl UnwindSafe for UffHeuristicEnergy
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.