pub struct Dimer {
pub vars: UserOptions,
}Expand description
Main entry point for DIMER algorithm
Fields§
§vars: UserOptionsDimer algorithm parameters
Implementations§
Source§impl Dimer
Main entry point for DIMER algorithm.
impl Dimer
Main entry point for DIMER algorithm.
Sourcepub fn optimize_rotation(
&mut self,
orientation: &mut [f64],
pot: &mut impl EvaluateDimer,
) -> Result<DimerOutput>
pub fn optimize_rotation( &mut self, orientation: &mut [f64], pot: &mut impl EvaluateDimer, ) -> Result<DimerOutput>
Optimize orientation into the lowest curvature mode in Dimer
algorithm. pot is a potential surface walker for evaluation of energy
and force required in optimization. The dimer center is set as current
position of potential pot. pot will be reset to its starting
position on done. On input, orientation is the starting orientation of
the dimer. On output, orientation is the optimized dimer orientation
with lowest curvature.
Auto Trait Implementations§
impl Freeze for Dimer
impl RefUnwindSafe for Dimer
impl Send for Dimer
impl Sync for Dimer
impl Unpin for Dimer
impl UnwindSafe for Dimer
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.