[−]Struct lumol::sim::md::MolecularDynamics
Molecular Dynamics propagator for the simulation.
Implementations
impl MolecularDynamics
pub fn new(dt: f64) -> MolecularDynamics
Create a new MolecularDynamics propagator using a VelocityVerlet
integrator.
pub fn from_integrator(
integrator: Box<dyn Integrator + 'static, Global>
) -> MolecularDynamics
integrator: Box<dyn Integrator + 'static, Global>
) -> MolecularDynamics
Create a new MolecularDynamics propagator using the specified
integrator.
pub fn add_control(&mut self, control: Box<dyn Control + 'static, Global>)
Add a control algorithm to the internal list of controls.
pub fn set_thermostat(
&mut self,
thermostat: Box<dyn Thermostat + 'static, Global>
)
&mut self,
thermostat: Box<dyn Thermostat + 'static, Global>
)
Set the thermostat to use with this simulation
Trait Implementations
impl FromToml for MolecularDynamics
impl Propagator for MolecularDynamics
pub fn temperature_strategy(&self) -> TemperatureStrategy
pub fn degrees_of_freedom(&self, &System) -> DegreesOfFreedom
pub fn setup(&mut self, system: &System)
pub fn propagate(&mut self, system: &mut System)
pub fn finish(&mut self, system: &System)
Auto Trait Implementations
impl !RefUnwindSafe for MolecularDynamics
impl !Send for MolecularDynamics
impl !Sync for MolecularDynamics
impl Unpin for MolecularDynamics
impl !UnwindSafe for MolecularDynamics
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>,