This repository was archived by the owner on Jun 14, 2022. It is now read-only.
This repository was archived by the owner on Jun 14, 2022. It is now read-only.
Use Verbosity in critical point calculations. #32
Description
In critical_point_binary, verbosity of VLEOptions is not used - neither in the final computation nor in the Brent optimization. We could add the option into the strut that implements ArgminOp. E.g.:
struct CritOp<U: EosUnit, E: EquationOfState> {
eos: Rc<E>,
tp: TPSpec<U>,
opts: VLEOptions,
}
impl<U: EosUnit, E: EquationOfState> CritOp<U, E> {
fn new(eos: &Rc<E>, tp: TPSpec<U>, opts: VLEOptions) -> Self {
Self {
eos: eos.clone(),
tp,
opts
}
}
}yielding
pub(crate) fn critical_point_binary(
eos: &Rc<E>,
tp: TPSpec<U>,
options: VLEOptions,
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display,
{
let solver = Brent::new(1e-10, 1.0 - 1e-10, options.tol.unwrap_or(TOL_CRIT_POINT));
let cost = CritOp::new(eos, tp, options.clone());
let x = Executor::new(cost, solver, 0.5)
.max_iters(options.max_iter.unwrap_or(MAX_ITER_CRIT_POINT) as u64)
.run()?
.state
.best_param;
let moles = arr1(&[x, 1.0 - x]) * U::reference_moles();
State::critical_point(eos, Some(&moles), None, options)
}