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New algorithms for binary critical points #34

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g-bauer merged 3 commits into from
Mar 10, 2022
Merged

New algorithms for binary critical points #34

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4c2facb
Use logging information from VLEOption in critical point calculation
g-bauer Feb 28, 2022
32dcb27
new algorithms for binary critical points
prehner Mar 4, 2022
7c0f3ea
remove argmin dependency
prehner Mar 4, 2022
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Use logging information from VLEOption in critical point calculation
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@g-bauer @prehner
g-bauer authored and prehner committed Mar 9, 2022
commit 4c2facb01c91a199c7b08e0ca52fa8930bf1f8a5
10 changes: 6 additions & 4 deletions src/state/critical_point.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -71,14 +71,14 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
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);
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, SolverOptions::default())
State::critical_point(eos, Some(&moles), None, options)
}

/// Calculate the critical point of a system for given moles.
Expand Down Expand Up @@ -239,13 +239,15 @@ pub fn critical_point_objective<E: EquationOfState>(
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>) -> Self {
fn new(eos: &Rc<E>, tp: TPSpec<U>, opts: VLEOptions) -> Self {
Self {
eos: eos.clone(),
tp,
opts,
}
}
}
Expand All @@ -262,7 +264,7 @@ where

fn apply(&self, p: &Self::Param) -> Result<Self::Output, Error> {
let moles = arr1(&[*p, 1.0 - *p]) * U::reference_moles();
let state = State::critical_point(&self.eos, Some(&moles), None, SolverOptions::default())?;
let state = State::critical_point(&self.eos, Some(&moles), None, self.opts.clone())?;
match self.tp {
TPSpec::Pressure(p) => Ok(
(state.pressure(Contributions::Total) - p).to_reduced(U::reference_pressure())?
Expand Down