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Avoid panicking when calculating ResidualNpt properties of states with negative pressures. #42

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Merged
prehner merged 2 commits into from
Aug 8, 2022
Merged

Avoid panicking when calculating ResidualNpt properties of states with negative pressures. #42

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d449970
Avoid panicking when calculating `ResidualNpt` properties of states w…
prehner Aug 5, 2022
435b0dc
Fix link in changelog
prehner Aug 5, 2022
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2 changes: 2 additions & 0 deletions feos-core/CHANGELOG.md
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Expand Up @@ -5,6 +5,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## Unreleased
### Fixed
- Avoid panicking when calculating `ResidualNpt` properties of states with negative pressures. [#42](https://github.com/feos-org/feos/pull/42)

## [0.3.0] - 2022-06-13
### Added
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21 changes: 15 additions & 6 deletions feos-core/src/state/mod.rs
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Expand Up @@ -232,16 +232,25 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
eos.validate_moles(Some(moles))?;
validate(temperature, volume, moles)?;

let t = temperature.to_reduced(U::reference_temperature())?;
let v = volume.to_reduced(U::reference_volume())?;
let m = moles.to_reduced(U::reference_moles())?;
Ok(Self::new_nvt_unchecked(eos, temperature, volume, moles))
}

pub(super) fn new_nvt_unchecked(
eos: &Rc<E>,
temperature: QuantityScalar<U>,
volume: QuantityScalar<U>,
moles: &QuantityArray1<U>,
) -> Self {
let t = temperature.to_reduced(U::reference_temperature()).unwrap();
let v = volume.to_reduced(U::reference_volume()).unwrap();
let m = moles.to_reduced(U::reference_moles()).unwrap();

let total_moles = moles.sum();
let partial_density = moles / volume;
let density = total_moles / volume;
let molefracs = &m / total_moles.to_reduced(U::reference_moles())?;
let molefracs = &m / total_moles.to_reduced(U::reference_moles()).unwrap();

Ok(State {
State {
eos: eos.clone(),
total_moles,
temperature,
Expand All @@ -254,7 +263,7 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
reduced_volume: v,
reduced_moles: m,
cache: RefCell::new(Cache::with_capacity(eos.components())),
})
}
}

/// Return a new `State` for a pure component given a temperature and a density. The moles
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5 changes: 2 additions & 3 deletions feos-core/src/state/properties.rs
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Expand Up @@ -155,13 +155,12 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
}
Contributions::ResidualNpt => {
let p = self.pressure_(Evaluate::Total);
let state_p = Self::new_nvt(
let state_p = Self::new_nvt_unchecked(
&self.eos,
self.temperature,
self.total_moles * U::gas_constant() * self.temperature / p,
&self.moles,
)
.unwrap();
);
if additive {
f(self, Evaluate::Residual) + f(self, Evaluate::IdealGasDelta)
- f(&state_p, Evaluate::IdealGasDelta)
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