pub struct Potentials {
pub bonds: Vec<BondPotential>,
pub angles: Vec<AnglePotential>,
pub dihedrals: Vec<DihedralPotential>,
pub impropers: Vec<ImproperPotential>,
pub vdw_pairs: Vec<VdwPairPotential>,
pub h_bonds: Vec<HBondPotential>,
}Expand description
Collection of all potential energy functions for a system.
Groups all bonded and non-bonded interaction parameters computed during DREIDING parameterization.
Fields§
§bonds: Vec<BondPotential>Bond stretching potentials.
angles: Vec<AnglePotential>Angle bending potentials.
dihedrals: Vec<DihedralPotential>Proper dihedral (torsion) potentials.
impropers: Vec<ImproperPotential>Improper dihedral (out-of-plane) potentials.
vdw_pairs: Vec<VdwPairPotential>Van der Waals pair potentials between atom types.
h_bonds: Vec<HBondPotential>Hydrogen bond potentials.
Trait Implementations§
Source§impl Clone for Potentials
impl Clone for Potentials
Source§fn clone(&self) -> Potentials
fn clone(&self) -> Potentials
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 Potentials
impl Debug for Potentials
Source§impl Default for Potentials
impl Default for Potentials
Source§fn default() -> Potentials
fn default() -> Potentials
Returns the “default value” for a type. Read more
Auto Trait Implementations§
impl Freeze for Potentials
impl RefUnwindSafe for Potentials
impl Send for Potentials
impl Sync for Potentials
impl Unpin for Potentials
impl UnwindSafe for Potentials
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> DistributionExt for Twhere
T: ?Sized,
impl<T> DistributionExt for Twhere
T: ?Sized,
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.