pub struct ReactionDynamicsConfig {
pub n_neb_images: usize,
pub neb_iterations: usize,
pub spring_k: f64,
pub step_size: f64,
pub n_approach_frames: usize,
pub n_departure_frames: usize,
pub far_distance: f64,
pub reactive_distance: f64,
pub seed: u64,
}Expand description
Configuration for a full reaction dynamics computation.
Fields§
§n_neb_images: usizeNumber of NEB images for the reactive region.
neb_iterations: usizeNEB spring-coupled relaxation iterations.
spring_k: f64NEB spring constant (kcal/mol/Ų).
step_size: f64NEB optimisation step size (Å).
n_approach_frames: usizeNumber of approach frames (molecules approaching).
n_departure_frames: usizeNumber of departure frames (products separating).
far_distance: f64Far distance (Å) at start/end of approach/departure.
reactive_distance: f64Target distance between reactive atoms in the complexes (Å).
seed: u64Random seed for conformer generation.
Trait Implementations§
Source§impl Clone for ReactionDynamicsConfig
impl Clone for ReactionDynamicsConfig
Source§fn clone(&self) -> ReactionDynamicsConfig
fn clone(&self) -> ReactionDynamicsConfig
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 ReactionDynamicsConfig
impl Debug for ReactionDynamicsConfig
Source§impl Default for ReactionDynamicsConfig
impl Default for ReactionDynamicsConfig
Source§impl<'de> Deserialize<'de> for ReactionDynamicsConfig
impl<'de> Deserialize<'de> for ReactionDynamicsConfig
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 ReactionDynamicsConfig
impl RefUnwindSafe for ReactionDynamicsConfig
impl Send for ReactionDynamicsConfig
impl Sync for ReactionDynamicsConfig
impl Unpin for ReactionDynamicsConfig
impl UnsafeUnpin for ReactionDynamicsConfig
impl UnwindSafe for ReactionDynamicsConfig
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.