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Avoid calling bubble_point_p without initial temperature within phase diagram calculation #48

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Merged
prehner merged 1 commit into from
Aug 25, 2022
+10 −4
Merged

Avoid calling bubble_point_p without initial temperature within phase diagram calculation #48

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1 change: 1 addition & 0 deletions feos-core/CHANGELOG.md
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Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- Made binary parameters in `from_records` Python routine an `Option`. [#35](https://github.com/feos-org/feos/pull/35)
- Added panic with message when parsing missing Identifiers variants. [#35](https://github.com/feos-org/feos/pull/35)
- Generalized the initialization routines for pure component VLEs at given temperature to multicomponent systems. [#23](https://github.com/feos-org/feos/pull/23)
- Increased the default number of maximum iterations for binary critical point calculations from 50 to 200. [#47](https://github.com/feos-org/feos/pull/47)

### Removed
- Removed the (internal) `SpinodalPoint` struct that was used within density iterations in favor of a simpler interface. [#23](https://github.com/feos-org/feos/pull/23)
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1 change: 1 addition & 0 deletions feos-core/src/parameter/mod.rs
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Expand Up @@ -74,6 +74,7 @@ where
///
/// If the identifiers in `binary_records` are not a subset of those in
/// `pure_records`, the `Default` implementation of Self::Binary is used.
#[allow(clippy::expect_fun_call)]
fn binary_matrix_from_records(
pure_records: &Vec<PureRecord<Self::Pure, Self::IdealGas>>,
binary_records: &[BinaryRecord<Identifier, Self::Binary>],
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5 changes: 3 additions & 2 deletions feos-core/src/phase_equilibria/phase_diagram_binary.rs
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Expand Up @@ -205,7 +205,8 @@ where
x.slice(s![1..])
};

let mut tp_old = Some(vle_0.vapor().tp(tp));
let tp_0 = Some(vle_0.vapor().tp(tp));
let mut tp_old = tp_0;
let mut y_old = None;
vle_vec.push(vle_0);
for xi in x {
Expand All @@ -232,7 +233,7 @@ where
vle_vec.push(vle.clone());
} else {
y_old = None;
tp_old = None;
tp_old = tp_0;
}
}
if let Some(vle_1) = vle_1 {
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7 changes: 5 additions & 2 deletions feos-core/src/state/critical_point.rs
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Expand Up @@ -12,6 +12,7 @@ use std::convert::TryFrom;
use std::rc::Rc;

const MAX_ITER_CRIT_POINT: usize = 50;
const MAX_ITER_CRIT_POINT_BINARY: usize = 200;
const TOL_CRIT_POINT: f64 = 1e-8;

/// # Critical points
Expand Down Expand Up @@ -185,7 +186,8 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
where
QuantityScalar<U>: std::fmt::Display,
{
let (max_iter, tol, verbosity) = options.unwrap_or(MAX_ITER_CRIT_POINT, TOL_CRIT_POINT);
let (max_iter, tol, verbosity) =
options.unwrap_or(MAX_ITER_CRIT_POINT_BINARY, TOL_CRIT_POINT);

let t = temperature.to_reduced(U::reference_temperature())?;
let x = StaticVec::new_vec(initial_molefracs.unwrap_or([0.5, 0.5]));
Expand Down Expand Up @@ -271,7 +273,8 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
where
QuantityScalar<U>: std::fmt::Display,
{
let (max_iter, tol, verbosity) = options.unwrap_or(MAX_ITER_CRIT_POINT, TOL_CRIT_POINT);
let (max_iter, tol, verbosity) =
options.unwrap_or(MAX_ITER_CRIT_POINT_BINARY, TOL_CRIT_POINT);

let p = pressure.to_reduced(U::reference_pressure())?;
let mut t = initial_temperature
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