[−]Struct lumol::sim::mc::Rotate
Monte Carlo move for rotating a rigid molecule
Implementations
impl Rotate
pub fn new<H>(theta: f64, hash: H) -> Rotate where
H: Into<Option<MoleculeHash>>,
H: Into<Option<MoleculeHash>>,
Create a new Rotate
move, with maximum angular displacement of
theta
. This move will apply to the molecules with the given hash
,
or all molecules if hash
is None
.
Trait Implementations
impl FromTomlWithData for Rotate
type Data = PathBuf
The type of the additional data needed.
pub fn from_toml(
config: &Map<String, Value>,
root: PathBuf
) -> Result<Rotate, Error>
config: &Map<String, Value>,
root: PathBuf
) -> Result<Rotate, Error>
impl MCMove for Rotate
pub fn describe(&self) -> &str
pub fn degrees_of_freedom(&self) -> MCDegreeOfFreedom
pub fn setup(&mut self, &System)
pub fn prepare(&mut self, system: &mut System, rng: &mut dyn RngCore) -> bool
pub fn cost(&self, system: &System, beta: f64, cache: &mut EnergyCache) -> f64
pub fn apply(&mut self, system: &mut System)
pub fn restore(&mut self, &mut System)
pub fn update_amplitude(&mut self, scaling_factor: Option<f64>)
Auto Trait Implementations
impl RefUnwindSafe for Rotate
impl Send for Rotate
impl Sync for Rotate
impl Unpin for Rotate
impl UnwindSafe for Rotate
Blanket Implementations
impl<T> Any for T where
T: 'static + ?Sized,
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T: 'static + ?Sized,
impl<T> Borrow<T> for T where
T: ?Sized,
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T: ?Sized,
impl<T> BorrowMut<T> for T where
T: ?Sized,
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T: ?Sized,
pub fn borrow_mut(&mut self) -> &mut T
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impl<T> From<T> for T
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impl<T, U> Into<U> for T where
U: From<T>,
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U: From<T>,
impl<T> Pointable for T
pub const ALIGN: usize
type Init = T
The type for initializers.
pub unsafe fn init(init: <T as Pointable>::Init) -> usize
pub unsafe fn deref<'a>(ptr: usize) -> &'a T
pub unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T
pub unsafe fn drop(ptr: usize)
impl<T, U> TryFrom<U> for T where
U: Into<T>,
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U: Into<T>,
type Error = Infallible
The type returned in the event of a conversion error.
pub fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>
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impl<T, U> TryInto<U> for T where
U: TryFrom<T>,
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U: TryFrom<T>,
type Error = <U as TryFrom<T>>::Error
The type returned in the event of a conversion error.
pub fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>
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impl<V, T> VZip<V> for T where
V: MultiLane<T>,
V: MultiLane<T>,