Struct lumol::sim::mc::Rotate

pub struct Rotate { /* fields omitted */ }

Monte Carlo move for rotating a rigid molecule

Implementations

impl Rotate

pub fn new<H>(theta: f64, hash: H) -> Rotate where
    H: Into<Option<MoleculeHash>>, 

Create a new Rotate move, with maximum angular displacement of theta. This move will apply to the molecules with the given hash, or all molecules if hash is None.

Trait Implementations

impl FromTomlWithData for Rotate

type Data = PathBuf

The type of the additional data needed.

pub fn from_toml(
    config: &Map<String, Value>,
    root: PathBuf
) -> Result<Rotate, Error>

Do the conversion from table and data to Self.

impl MCMove for Rotate

pub fn describe(&self) -> &str

Give a short description of this move

pub fn degrees_of_freedom(&self) -> MCDegreeOfFreedom

Get the number of degrees of freedom simulated by this move

pub fn setup(&mut self, &System)

Set up move before simulation is run

pub fn prepare(&mut self, system: &mut System, rng: &mut dyn RngCore) -> bool

Prepare the move by selecting the particles to move, and the parameters of the move. The rng random number generator should be used to generate the parameters of the move.

pub fn cost(&self, system: &System, beta: f64, cache: &mut EnergyCache) -> f64

Get the cost of performing this move on system. For example in simple NVT simulations, this cost is the energetic difference between the new and the old state times beta. The cost must be dimmensionless.

pub fn apply(&mut self, system: &mut System)

Apply the move, if it has not already been done in prepare.

pub fn restore(&mut self, &mut System)

Restore the system to it's initial state if it has been changed in prepare.

pub fn update_amplitude(&mut self, scaling_factor: Option<f64>)

Update the sample range for displacements.