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NoseHooverThermostat

oxiphysics_python::md_api

Struct NoseHooverThermostat

pub struct NoseHooverThermostat {
    pub target_temperature: f64,
    pub thermostat_mass: f64,
    pub xi: f64,
    pub eta: f64,
    pub n_dof: usize,
}

Expand description

Nosé-Hoover chain thermostat state for the NVT ensemble.

The NH thermostat couples a fictitious degree of freedom ξ (the “bath”) to the kinetic energy. This implementation uses a simplified single-chain version.

Fields§

§target_temperature: f64

Target temperature T*.

§thermostat_mass: f64

Thermostat mass Q (related to relaxation time τ as Q = N_f * kB * T * τ²).

§xi: f64

Thermostat momentum ξ (conjugate to fictitious coordinate).

§eta: f64

Thermostat “position” η (not needed for velocity-Verlet but tracked).

§n_dof: usize

Number of degrees of freedom (3N for monatomic system).

Implementations§

impl NoseHooverThermostat

pub fn new(target_temperature: f64, n_atoms: usize, tau: f64) -> Self

Create a new Nosé-Hoover thermostat.

n_atoms is the number of atoms; tau is the relaxation time.

pub fn half_step_xi(&mut self, kinetic_energy: f64, dt: f64) -> f64

Half-step update of thermostat momentum ξ from the kinetic energy.

Returns the scaling factor to apply to velocities.

pub fn full_step_eta(&mut self, dt: f64)

Full-step update of η (Nosé-Hoover extended coordinate).

pub fn is_active(&self) -> bool

Whether the thermostat is warm (xi is non-zero).

Trait Implementations§

impl Clone for NoseHooverThermostat

fn clone(&self) -> NoseHooverThermostat

Returns a duplicate of the value. Read more

1.0.0 · Source§

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more

impl Debug for NoseHooverThermostat

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

impl<'de> Deserialize<'de> for NoseHooverThermostat

fn deserialize<D>(deserializer: D) -> Result<Self, D::Error>
where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more

impl Serialize for NoseHooverThermostat

fn serialize<S>(&self, serializer: S) -> Result<S::Ok, S::Error>
where S: Serializer,

Serialize this value into the given Serde serializer. Read more

Auto Trait Implementations§

impl Freeze for NoseHooverThermostat

impl RefUnwindSafe for NoseHooverThermostat

impl Send for NoseHooverThermostat

impl Sync for NoseHooverThermostat

impl Unpin for NoseHooverThermostat

impl UnsafeUnpin for NoseHooverThermostat

impl UnwindSafe for NoseHooverThermostat

Blanket Implementations§

impl<T> Any for T
where T: 'static + ?Sized,

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

impl<T> Borrow<T> for T
where T: ?Sized,

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

impl<T> BorrowMut<T> for T
where T: ?Sized,

fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

impl<T> CloneToUninit for T
where T: Clone,

unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)

Performs copy-assignment from self to dest. Read more

impl<T> From<T> for T

fn from(t: T) -> T

Returns the argument unchanged.

impl<T, U> Into<U> for T
where U: From<T>,

fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

impl<T> Same for T

type Output = T

Should always be Self

impl<SS, SP> SupersetOf<SS> for SP
where SS: SubsetOf<SP>,

fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more

fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).

fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.

fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.

impl<T> ToOwned for T
where T: Clone,

type Owned = T

The resulting type after obtaining ownership.

fn to_owned(&self) -> T

Creates owned data from borrowed data, usually by cloning. Read more

fn clone_into(&self, target: &mut T)

Uses borrowed data to replace owned data, usually by cloning. Read more

impl<T, U> TryFrom<U> for T
where U: Into<T>,

type Error = Infallible

The type returned in the event of a conversion error.

fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.

impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.

impl<T> DeserializeOwned for T
where T: for<'de> Deserialize<'de>,