Struct UffOptimizer 

pub struct UffOptimizer {
    pub max_iterations: usize,
    pub force_threshold: f64,
    pub verbose: bool,
    pub num_threads: usize,
    pub cutoff: f64,
    pub history_size: usize,
    pub max_displacement: f64,
    pub step_hook: Option<Arc<StepHook>>,
    pub cancel_flag: Option<Arc<AtomicBool>>,
}

Optimizer for molecular structures using the FIRE (Fast Iterative Relaxation Engine) algorithm.

Fields

max_iterations: usize

Maximum number of iterations to perform.

force_threshold: f64

Threshold for the maximum force on any atom (kcal/mol/Å).

verbose: bool

Whether to print optimization progress to tracing logs.

num_threads: usize

Number of threads to use. 0 means automatic based on system size.

cutoff: f64

Cutoff distance for non-bonded interactions (Å).

history_size: usize

Number of steps to average for convergence criteria.

max_displacement: f64

Maximum distance an atom can move in a single step (Å).

step_hook: Option<Arc<StepHook>>

Optional hook called after each iteration.

cancel_flag: Option<Arc<AtomicBool>>

Optional flag to cancel optimization from another thread/context.

Implementations

impl UffOptimizer

pub fn new(max_iterations: usize, force_threshold: f64) -> Self

Creates a new optimizer with default settings.

pub fn with_max_displacement(self, max: f64) -> Self

pub fn with_num_threads(self, num_threads: usize) -> Self

pub fn with_cutoff(self, cutoff: f64) -> Self

pub fn with_history_size(self, size: usize) -> Self

pub fn with_verbose(self, verbose: bool) -> Self

pub fn with_step_hook<F>(self, hook: F) -> Self

where F: Fn(usize, f64, f64) + Send + Sync + 'static,

pub fn with_cancel_flag(self, flag: Arc<AtomicBool>) -> Self

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

Optimized structural geometry using the FIRE algorithm.

pub async fn optimize_async(&self, system: &mut System)

Asynchronous version of the optimizer for non-blocking environments (Wasm/UIs).