Struct Molecular Simulator &nbsp; Copy item path

impl MolecularSimulator

pub fn new() -> Self

pub fn attach_dependencies( &mut self, linear_algebra: Option<Arc<Mutex<LinearAlgebraLibrary>>>, statistical_computing: Option<Arc<Mutex<StatisticalComputingLibrary>>>, )

pub fn store_molecule(&mut self, molecule: Molecule)

pub fn initialize(&mut self) -> Result<(), ChemistryError>

pub fn validate_config( &self, config: &SimulationConfig, ) -> Result<(), ChemistryError>

pub fn run_simulation( &mut self, config: &SimulationConfig, molecule: &Molecule, ) -> Result<SimulationTrajectory, ChemistryError>

pub fn list_force_fields(&self) -> Vec<String>

pub fn get_molecule(&self, molecule_id: &str) -> Option<Molecule>

pub fn boundary_conditions(&self) -> &BoundaryConditions

Borrow the boundary-conditions configuration.

pub fn boundary_conditions_mut(&mut self) -> &mut BoundaryConditions

Mutably borrow the boundary-conditions configuration.

pub fn simulation_engine(&self) -> &SimulationEngine

Borrow the simulation engine.

pub fn simulation_engine_mut(&mut self) -> &mut SimulationEngine

Mutably borrow the simulation engine.

pub fn force_field_calculator(&self) -> &ForceFieldCalculator

Borrow the force-field calculator.

pub fn force_field_calculator_mut(&mut self) -> &mut ForceFieldCalculator

Mutably borrow the force-field calculator.

pub fn integrator(&self) -> &MolecularIntegrator

Borrow the molecular integrator.

pub fn integrator_mut(&mut self) -> &mut MolecularIntegrator

Mutably borrow the molecular integrator.

Auto Trait Implementations§

impl UnwindSafe for MolecularSimulator

Blanket Implementations§

impl<S, A> Aggregate<Result<S, Error>> for A
where A: Aggregate<S>,

fn from_shares<T>(iter: T) -> Result<A, Error>
where T: IntoIterator<Item = Result<S, Error>>,

Aggregate shares in an MPC protocol.

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> Downcast<T> for T

fn downcast(&self) -> &T

impl<T> From<T> for T

fn from(t: T) -> T

Returns the argument unchanged.

impl<T> Instrument for T

fn instrument(self, span: Span) -> Instrumented<Self>

Instruments this type with the provided [Span], returning an Instrumented wrapper. Read more

fn in_current_span(self) -> Instrumented<Self>

Instruments this type with the current Span, returning an Instrumented wrapper. Read more

impl<T, U> Into 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> IntoEither for T

fn into_either(self, into_left: bool) -> Either<Self, Self>

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
where F: FnOnce(&Self) -> bool,

Converts self into a Left variant of Either<Self, Self> if into_left(&self) returns true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more