[−]Struct lumol::sim::md::AnisoBerendsenBarostat
Anisotropic Berendsen barostat integrator based on velocity-Verlet.
This integrator is neither time-reversible nor symplectic.
Implementations
impl AnisoBerendsenBarostat
pub fn new(timestep: f64, stress: Matrix3, tau: f64) -> AnisoBerendsenBarostat
Create a new anisotropic Berendsen barostat with an integration timestep
of timestep
, and a target stress matrix of stress
and the barostat
time scale tau
.
pub fn hydrostatic(
timestep: f64,
pressure: f64,
tau: f64
) -> AnisoBerendsenBarostat
timestep: f64,
pressure: f64,
tau: f64
) -> AnisoBerendsenBarostat
Create a new anisotropic Berendsen barostat with an integration timestep
of timestep
, using an hydrostatic stress matrix corresponding to the
pressure pressure
and the barostat time scale tau
.
Trait Implementations
impl FromTomlWithData for AnisoBerendsenBarostat
type Data = f64
The type of the additional data needed.
pub fn from_toml(
config: &Map<String, Value>,
timestep: f64
) -> Result<AnisoBerendsenBarostat, Error>
config: &Map<String, Value>,
timestep: f64
) -> Result<AnisoBerendsenBarostat, Error>
impl Integrator for AnisoBerendsenBarostat
Auto Trait Implementations
impl RefUnwindSafe for AnisoBerendsenBarostat
impl Send for AnisoBerendsenBarostat
impl Sync for AnisoBerendsenBarostat
impl Unpin for AnisoBerendsenBarostat
impl UnwindSafe for AnisoBerendsenBarostat
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>,