pub struct UffLennardJones {
pub atom_i_idx: usize,
pub atom_j_idx: usize,
pub r_star: f64,
pub epsilon: f64,
}Expand description
UFF Lennard-Jones 12-6 non-bonded interaction.
E = ε · [(x_ij / r)¹² − 2 · (x_ij / r)⁶]
Combining rules (Rappé Table 1): x_ij = (x_i + x_j) / 2 [arithmetic mean of VDW distances] ε_ij = √(D_i · D_j) · scale [geometric mean of well depths; scale = 0.5 for 1-4]
Fields§
§atom_i_idx: usize§atom_j_idx: usize§r_star: f64§epsilon: f64Trait Implementations§
Auto Trait Implementations§
impl Freeze for UffLennardJones
impl RefUnwindSafe for UffLennardJones
impl Send for UffLennardJones
impl Sync for UffLennardJones
impl Unpin for UffLennardJones
impl UnsafeUnpin for UffLennardJones
impl UnwindSafe for UffLennardJones
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> 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.