pub struct FrameworkOptConfig {
pub method: OptMethod,
pub max_iter: usize,
pub force_tol: f64,
pub energy_tol: f64,
pub max_step: f64,
pub fixed_atoms: Vec<usize>,
pub lattice: Option<[[f64; 3]; 3]>,
}Expand description
Configuration for framework geometry optimization.
Fields§
§method: OptMethodOptimization method.
max_iter: usizeMaximum number of iterations.
force_tol: f64Force convergence threshold (eV/Å).
energy_tol: f64Energy convergence threshold (eV).
max_step: f64Maximum step size (Å).
fixed_atoms: Vec<usize>Indices of atoms whose positions are fixed.
lattice: Option<[[f64; 3]; 3]>Unit cell lattice vectors (3×3, row-major). If None, non-periodic.
Trait Implementations§
Source§impl Clone for FrameworkOptConfig
impl Clone for FrameworkOptConfig
Source§fn clone(&self) -> FrameworkOptConfig
fn clone(&self) -> FrameworkOptConfig
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 FrameworkOptConfig
impl Debug for FrameworkOptConfig
Auto Trait Implementations§
impl Freeze for FrameworkOptConfig
impl RefUnwindSafe for FrameworkOptConfig
impl Send for FrameworkOptConfig
impl Sync for FrameworkOptConfig
impl Unpin for FrameworkOptConfig
impl UnsafeUnpin for FrameworkOptConfig
impl UnwindSafe for FrameworkOptConfig
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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>
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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
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fn is_in_subset(&self) -> bool
Checks if
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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.