Struct UserOptions 

pub struct UserOptions {
    pub fmax: f64,
    pub distance: f64,
    pub trial_rot_angle: f64,
    pub use_fixed_rot_angle: bool,
    pub min_rot_angle: f64,
    pub max_num_rot: usize,
    pub use_extrapolated_force: bool,
    pub use_cg_rot: bool,
}

Options for tuning DIMER algorithm from user side

Fields

fmax: f64

force component criteria for convergence test

distance: f64

dimer distance between image 0 and image 1

trial_rot_angle: f64

Trial angle for the finite difference estimate of the rotational angle in radians.

use_fixed_rot_angle: bool

Use a fixed angle for trial rotation step.

min_rot_angle: f64

The minimum rotational angle for skipping trial rotation step.

max_num_rot: usize

Maximum number of rotation steps allowed in iteratons.

use_extrapolated_force: bool

Use extrapolated force on the new dimer endpoint R1 to reduce one evulation per dimer rotation. Kastner2008JCP

use_cg_rot: bool

Use Conjugate gradient algorithm to determine the rotation plane, instead of simple steepest descent direction.

Trait Implementations

impl Clone for UserOptions

fn clone(&self) -> UserOptions

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for UserOptions

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

Formats the value using the given formatter.

impl Default for UserOptions

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for UserOptions

where UserOptions: Default,

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for UserOptions

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.