pub struct MolecularForceField {
pub iter_terms: Vec<Box<dyn ForceFieldContribution>>,
}Fields§
§iter_terms: Vec<Box<dyn ForceFieldContribution>>Implementations§
Source§impl MolecularForceField
impl MolecularForceField
pub fn new() -> Self
pub fn insert_dynamic_term(&mut self, term: Box<dyn ForceFieldContribution>)
Sourcepub fn compute_system_energy_and_gradients(
&self,
coords: &[f64],
grad: &mut [f64],
) -> f64
pub fn compute_system_energy_and_gradients( &self, coords: &[f64], grad: &mut [f64], ) -> f64
Evaluate all registered terms for the current geometry.
Trait Implementations§
Auto Trait Implementations§
impl Freeze for MolecularForceField
impl !RefUnwindSafe for MolecularForceField
impl Send for MolecularForceField
impl Sync for MolecularForceField
impl Unpin for MolecularForceField
impl UnsafeUnpin for MolecularForceField
impl !UnwindSafe for MolecularForceField
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T: ?Sized,
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Mutably borrows from an owned value. Read more
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impl<T> IntoEither for T
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fn into_either(self, into_left: bool) -> Either<Self, Self>
Converts
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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
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if into_left(&self) returns true.
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impl<SS, SP> SupersetOf<SS> for SPwhere
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fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
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Checks if
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Use with care! Same as
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fn from_subset(element: &SS) -> SP
The inclusion map: converts
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