[−]Struct lumol::sim::mc::MonteCarlo
Metropolis Monte Carlo propagator
Implementations
impl MonteCarlo
pub fn set_amplitude_update_frequency(&mut self, frequency: u64)
Set the number of times a move has to be called before its amplitude is updated. This value is applied to all moves.
pub fn temperature(&self) -> f64
Get the temperature of the simulation
pub fn set_temperature(&mut self, temperature: f64)
Set the temperature of the simulation
Trait Implementations
impl FromTomlWithData for MonteCarlo
type Data = PathBuf
The type of the additional data needed.
pub fn from_toml(
config: &Map<String, Value>,
root: PathBuf
) -> Result<MonteCarlo, Error>
config: &Map<String, Value>,
root: PathBuf
) -> Result<MonteCarlo, Error>
impl Propagator for MonteCarlo
pub fn temperature_strategy(&self) -> TemperatureStrategy
pub fn degrees_of_freedom(&self, system: &System) -> DegreesOfFreedom
pub fn setup(&mut self, system: &System)
pub fn propagate(&mut self, system: &mut System)
pub fn finish(&mut self, &System)
Print some informations about moves to screen
Auto Trait Implementations
impl !RefUnwindSafe for MonteCarlo
impl !Send for MonteCarlo
impl !Sync for MonteCarlo
impl Unpin for MonteCarlo
impl !UnwindSafe for MonteCarlo
Blanket Implementations
impl<T> Any for T where
T: 'static + ?Sized, [src]
T: 'static + ?Sized,
impl<T> Borrow<T> for T where
T: ?Sized, [src]
T: ?Sized,
impl<T> BorrowMut<T> for T where
T: ?Sized, [src]
T: ?Sized,
pub fn borrow_mut(&mut self) -> &mut T[src]
impl<T> From<T> for T[src]
impl<T, U> Into<U> for T where
U: From<T>, [src]
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>, [src]
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>[src]
impl<T, U> TryInto<U> for T where
U: TryFrom<T>, [src]
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>[src]
impl<V, T> VZip<V> for T where
V: MultiLane<T>,
V: MultiLane<T>,