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Rename VLEOptions to SolverOptions #39

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prehner merged 1 commit into from
Mar 9, 2022
Merged

Rename VLEOptions to SolverOptions #39

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4 changes: 2 additions & 2 deletions src/cubic.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -254,7 +254,7 @@ impl MolarWeight<SIUnit> for PengRobinson {
#[cfg(test)]
mod tests {
use super::*;
use crate::phase_equilibria::VLEOptions;
use crate::phase_equilibria::SolverOptions;
use crate::state::State;
use crate::Contributions;
use crate::{EosResult, Verbosity};
Expand Down Expand Up @@ -309,7 +309,7 @@ mod tests {
let parameters =
PengRobinsonParameters::from_records(vec![propane.clone()], Array2::zeros((1, 1)));
let pr = Rc::new(PengRobinson::new(Rc::new(parameters)));
let options = VLEOptions::new().verbosity(Verbosity::Iter);
let options = SolverOptions::new().verbosity(Verbosity::Iter);
let cp = State::critical_point(&pr, None, None, options)?;
println!("{} {}", cp.temperature, cp.pressure(Contributions::Total));
assert_relative_eq!(cp.temperature, tc * KELVIN, max_relative = 1e-4);
Expand Down
2 changes: 1 addition & 1 deletion src/lib.rs
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Expand Up @@ -37,7 +37,7 @@ pub use equation_of_state::{
};
pub use errors::{EosError, EosResult};
pub use phase_equilibria::{
PhaseDiagramBinary, PhaseDiagramHetero, PhaseDiagramPure, PhaseEquilibrium, VLEOptions,
PhaseDiagramBinary, PhaseDiagramHetero, PhaseDiagramPure, PhaseEquilibrium, SolverOptions,
Verbosity,
};
pub use state::{Contributions, DensityInitialization, State, StateBuilder, StateHD};
Expand Down
14 changes: 7 additions & 7 deletions src/phase_equilibria/bubble_dew.rs
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
use super::{PhaseEquilibrium, VLEOptions, Verbosity};
use super::{PhaseEquilibrium, SolverOptions, Verbosity};
use crate::errors::{EosError, EosResult};
use crate::state::{
Contributions,
Expand Down Expand Up @@ -75,7 +75,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
pressure: Option<QuantityScalar<U>>,
liquid_molefracs: &Array1<f64>,
vapor_molefracs: Option<&Array1<f64>>,
options: (VLEOptions, VLEOptions),
options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display,
Expand All @@ -99,7 +99,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
temperature: Option<QuantityScalar<U>>,
liquid_molefracs: &Array1<f64>,
vapor_molefracs: Option<&Array1<f64>>,
options: (VLEOptions, VLEOptions),
options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display,
Expand All @@ -123,7 +123,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
pressure: Option<QuantityScalar<U>>,
vapor_molefracs: &Array1<f64>,
liquid_molefracs: Option<&Array1<f64>>,
options: (VLEOptions, VLEOptions),
options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display,
Expand All @@ -147,7 +147,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
temperature: Option<QuantityScalar<U>>,
vapor_molefracs: &Array1<f64>,
liquid_molefracs: Option<&Array1<f64>>,
options: (VLEOptions, VLEOptions),
options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display,
Expand All @@ -170,7 +170,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
molefracs_spec: &Array1<f64>,
molefracs_init: Option<&Array1<f64>>,
bubble: bool,
options: (VLEOptions, VLEOptions),
options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display,
Expand Down Expand Up @@ -259,7 +259,7 @@ fn bubble_dew<U: EosUnit, E: EquationOfState>(
mut var_tp: TPSpec<U>,
mut state1: State<U, E>,
mut state2: State<U, E>,
options: (VLEOptions, VLEOptions),
options: (SolverOptions, SolverOptions),
) -> EosResult<PhaseEquilibrium<U, E, 2>>
where
QuantityScalar<U>: std::fmt::Display,
Expand Down
6 changes: 3 additions & 3 deletions src/phase_equilibria/mod.rs
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Expand Up @@ -38,7 +38,7 @@ impl Default for Verbosity {
/// If the values are [None], solver specific default
/// values are used.
#[derive(Copy, Clone, Default)]
pub struct VLEOptions {
pub struct SolverOptions {
/// Maximum number of iterations.
pub max_iter: Option<usize>,
/// Tolerance.
Expand All @@ -47,7 +47,7 @@ pub struct VLEOptions {
pub verbosity: Verbosity,
}

impl From<(Option<usize>, Option<f64>, Option<Verbosity>)> for VLEOptions {
impl From<(Option<usize>, Option<f64>, Option<Verbosity>)> for SolverOptions {
fn from(options: (Option<usize>, Option<f64>, Option<Verbosity>)) -> Self {
Self {
max_iter: options.0,
Expand All @@ -57,7 +57,7 @@ impl From<(Option<usize>, Option<f64>, Option<Verbosity>)> for VLEOptions {
}
}

impl VLEOptions {
impl SolverOptions {
pub fn new() -> Self {
Self::default()
}
Expand Down
36 changes: 18 additions & 18 deletions src/phase_equilibria/phase_diagram_binary.rs
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
use super::{PhaseEquilibrium, VLEOptions};
use super::{PhaseEquilibrium, SolverOptions};
use crate::equation_of_state::EquationOfState;
use crate::errors::{EosError, EosResult};
use num_dual::linalg::{norm, LU};
Expand Down Expand Up @@ -34,7 +34,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramBinary<U, E> {
pressure: QuantityScalar<U>,
npoints: Option<usize>,
x_lle: Option<(f64, f64)>,
bubble_dew_options: (VLEOptions, VLEOptions),
bubble_dew_options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display + std::fmt::LowerExp,
Expand All @@ -58,7 +58,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramBinary<U, E> {
temperature: QuantityScalar<U>,
npoints: Option<usize>,
x_lle: Option<(f64, f64)>,
bubble_dew_options: (VLEOptions, VLEOptions),
bubble_dew_options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display + std::fmt::LowerExp,
Expand All @@ -77,7 +77,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramBinary<U, E> {
tp: TPSpec<U>,
npoints: Option<usize>,
x_lle: Option<(f64, f64)>,
bubble_dew_options: (VLEOptions, VLEOptions),
bubble_dew_options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display + std::fmt::LowerExp,
Expand Down Expand Up @@ -110,12 +110,12 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramBinary<U, E> {
let (x_lim, vle_lim, bubble) = match vle_sat {
[None, None] => return Err(EosError::SuperCritical()),
[Some(vle2), None] => {
let cp = State::critical_point_binary(eos, tp, VLEOptions::default())?;
let cp = State::critical_point_binary(eos, tp, SolverOptions::default())?;
let cp_vle = PhaseEquilibrium::from_states(cp.clone(), cp.clone());
([0.0, cp.molefracs[0]], (vle2, cp_vle), bubble)
}
[None, Some(vle1)] => {
let cp = State::critical_point_binary(eos, tp, VLEOptions::default())?;
let cp = State::critical_point_binary(eos, tp, SolverOptions::default())?;
let cp_vle = PhaseEquilibrium::from_states(cp.clone(), cp.clone());
([1.0, cp.molefracs[0]], (vle1, cp_vle), bubble)
}
Expand Down Expand Up @@ -145,7 +145,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramBinary<U, E> {
npoints: usize,
x_lle: (f64, f64),
vle_sat: [Option<PhaseEquilibrium<U, E, 2>>; 2],
bubble_dew_options: (VLEOptions, VLEOptions),
bubble_dew_options: (SolverOptions, SolverOptions),
) -> EosResult<(
Vec<PhaseEquilibrium<U, E, 2>>,
Vec<PhaseEquilibrium<U, E, 2>>,
Expand Down Expand Up @@ -263,7 +263,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramBinary<U, E> {
p,
&feed,
vle.as_ref(),
VLEOptions::default(),
SolverOptions::default(),
None,
)
.ok();
Expand Down Expand Up @@ -313,7 +313,7 @@ fn iterate_vle<U: EosUnit, E: EquationOfState>(
vle_1: Option<PhaseEquilibrium<U, E, 2>>,
npoints: usize,
bubble: bool,
bubble_dew_options: (VLEOptions, VLEOptions),
bubble_dew_options: (SolverOptions, SolverOptions),
) -> Vec<PhaseEquilibrium<U, E, 2>>
where
QuantityScalar<U>: std::fmt::Display + std::fmt::LowerExp,
Expand Down Expand Up @@ -393,7 +393,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramHetero<U, E> {
min_temperature_lle: Option<QuantityScalar<U>>,
npoints_vle: Option<usize>,
npoints_lle: Option<usize>,
bubble_dew_options: (VLEOptions, VLEOptions),
bubble_dew_options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display + std::fmt::LowerExp,
Expand Down Expand Up @@ -421,7 +421,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramHetero<U, E> {
max_pressure_lle: Option<QuantityScalar<U>>,
npoints_vle: Option<usize>,
npoints_lle: Option<usize>,
bubble_dew_options: (VLEOptions, VLEOptions),
bubble_dew_options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display + std::fmt::LowerExp,
Expand All @@ -444,7 +444,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramHetero<U, E> {
tp_lim_lle: Option<QuantityScalar<U>>,
npoints_vle: Option<usize>,
npoints_lle: Option<usize>,
bubble_dew_options: (VLEOptions, VLEOptions),
bubble_dew_options: (SolverOptions, SolverOptions),
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display + std::fmt::LowerExp,
Expand All @@ -461,14 +461,14 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramHetero<U, E> {
eos,
t,
x_lle,
VLEOptions::default(),
SolverOptions::default(),
bubble_dew_options,
),
TPSpec::Pressure(p) => PhaseEquilibrium::heteroazeotrope_p(
eos,
p,
x_lle,
VLEOptions::default(),
SolverOptions::default(),
bubble_dew_options,
),
}?;
Expand Down Expand Up @@ -536,8 +536,8 @@ where
eos: &Rc<E>,
temperature: QuantityScalar<U>,
x_init: (f64, f64),
options: VLEOptions,
bubble_dew_options: (VLEOptions, VLEOptions),
options: SolverOptions,
bubble_dew_options: (SolverOptions, SolverOptions),
) -> EosResult<Self> {
// calculate initial values using bubble point
let x1 = arr1(&[x_init.0, 1.0 - x_init.0]);
Expand Down Expand Up @@ -687,8 +687,8 @@ where
eos: &Rc<E>,
pressure: QuantityScalar<U>,
x_init: (f64, f64),
options: VLEOptions,
bubble_dew_options: (VLEOptions, VLEOptions),
options: SolverOptions,
bubble_dew_options: (SolverOptions, SolverOptions),
) -> EosResult<Self> {
let p = pressure.to_reduced(U::reference_pressure())?;

Expand Down
6 changes: 3 additions & 3 deletions src/phase_equilibria/phase_diagram_pure.rs
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
use super::{PhaseEquilibrium, VLEOptions};
use super::{PhaseEquilibrium, SolverOptions};
use crate::equation_of_state::EquationOfState;
use crate::errors::EosResult;
use crate::state::{Contributions, State};
Expand All @@ -20,14 +20,14 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagramPure<U, E> {
min_temperature: QuantityScalar<U>,
npoints: usize,
critical_temperature: Option<QuantityScalar<U>>,
options: VLEOptions,
options: SolverOptions,
) -> EosResult<Self>
where
QuantityScalar<U>: std::fmt::Display + std::fmt::LowerExp,
{
let mut states = Vec::with_capacity(npoints);

let sc = State::critical_point(eos, None, critical_temperature, VLEOptions::default())?;
let sc = State::critical_point(eos, None, critical_temperature, SolverOptions::default())?;

let max_temperature = min_temperature
+ (sc.temperature - min_temperature) * ((npoints - 2) as f64 / (npoints - 1) as f64);
Expand Down
8 changes: 4 additions & 4 deletions src/phase_equilibria/stability_analysis.rs
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
use super::{PhaseEquilibrium, VLEOptions, Verbosity};
use super::{PhaseEquilibrium, SolverOptions, Verbosity};
use crate::equation_of_state::EquationOfState;
use crate::errors::{EosError, EosResult};
use crate::state::{Contributions, DensityInitialization, State};
Expand All @@ -20,14 +20,14 @@ const ZERO_TPD: f64 = -1E-08;
impl<U: EosUnit, E: EquationOfState> State<U, E> {
/// Determine if the state is stable, i.e. if a phase split should
/// occur or not.
pub fn is_stable(&self, options: VLEOptions) -> EosResult<bool> {
pub fn is_stable(&self, options: SolverOptions) -> EosResult<bool> {
Ok(self.stability_analysis(options)?.is_empty())
}

/// Perform a stability analysis. The result is a list of [State]s with
/// negative tangent plane distance (i.e. lower Gibbs energy) that can be
/// used as initial estimates for a phase equilibrium calculation.
pub fn stability_analysis(&self, options: VLEOptions) -> EosResult<Vec<State<U, E>>> {
pub fn stability_analysis(&self, options: SolverOptions) -> EosResult<Vec<State<U, E>>> {
let mut result = Vec::new();
for i_trial in 0..self.eos.components() + 1 {
let phase = if i_trial == self.eos.components() {
Expand Down Expand Up @@ -94,7 +94,7 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
fn minimize_tpd(
&self,
trial: &mut State<U, E>,
options: VLEOptions,
options: SolverOptions,
) -> EosResult<(Option<f64>, usize)> {
let (max_iter, tol, verbosity) = options.unwrap_or(MINIMIZE_KMAX, MINIMIZE_TOL);
let mut newton = false;
Expand Down
8 changes: 4 additions & 4 deletions src/phase_equilibria/tp_flash.rs
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
use super::{PhaseEquilibrium, VLEOptions, Verbosity};
use super::{PhaseEquilibrium, SolverOptions, Verbosity};
use crate::equation_of_state::EquationOfState;
use crate::errors::{EosError, EosResult};
use crate::state::{Contributions, DensityInitialization, State};
Expand All @@ -24,7 +24,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
pressure: QuantityScalar<U>,
feed: &QuantityArray1<U>,
init_vle_state: Option<&PhaseEquilibrium<U, E, 2>>,
options: VLEOptions,
options: SolverOptions,
non_volatile_components: Option<Vec<usize>>,
) -> EosResult<Self> {
State::new_npt(
Expand All @@ -49,7 +49,7 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
pub fn tp_flash(
&self,
init_vle_state: Option<&PhaseEquilibrium<U, E, 2>>,
options: VLEOptions,
options: SolverOptions,
non_volatile_components: Option<Vec<usize>>,
) -> EosResult<PhaseEquilibrium<U, E, 2>> {
// set options
Expand Down Expand Up @@ -297,7 +297,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
}

fn vle_init_stability(feed_state: &State<U, E>) -> EosResult<Self> {
let mut stable_states = feed_state.stability_analysis(VLEOptions::default())?;
let mut stable_states = feed_state.stability_analysis(SolverOptions::default())?;
let state1 = stable_states.pop();
let state2 = stable_states.pop();
match (state1, state2) {
Expand Down
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