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Improve phase diagram #55

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prehner merged 13 commits into from
Jun 7, 2022
Merged

Improve phase diagram #55

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07fc8b2
Add loss function to estimator, and Antoine equation for vapor pressu…
g-bauer Feb 25, 2022
23a21ff
Fixed due to renaming
g-bauer Mar 14, 2022
2860d16
resolve merge conflict
g-bauer Mar 22, 2022
7a1bad4
Merge branch 'main' of github.com:feos-org/feos-core
g-bauer Apr 5, 2022
c885b31
Merge branch 'main' of github.com:feos-org/feos-core
g-bauer Apr 6, 2022
9030130
Merge branch 'main' of github.com:feos-org/feos-core
g-bauer Apr 11, 2022
92113ba
Merge branch 'main' of github.com:feos-org/feos-core
g-bauer Apr 12, 2022
c273968
Merge branch 'main' of github.com:feos-org/feos-core
g-bauer May 16, 2022
4ce0554
Merge branch 'main' of github.com:feos-org/feos-core
g-bauer Jun 1, 2022
fde4470
Added distinction between pure and mixture phase diagram in to_dict r…
g-bauer Jun 1, 2022
172cd44
Fixed double entries for temperature and pressure.
g-bauer Jun 1, 2022
c25a9dc
handle negative indices manually and return proper PyIndexError
g-bauer Jun 1, 2022
823f0fe
Use len(), is_empty() and all the other methods from Vec<> or [] by i…
prehner Jun 6, 2022
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2 changes: 1 addition & 1 deletion build_wheel/src/cubic.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,7 @@ use feos_core::python::cubic::{
use feos_core::*;
use numpy::convert::ToPyArray;
use numpy::{PyArray1, PyArray2};
use pyo3::exceptions::PyValueError;
use pyo3::exceptions::{PyIndexError, PyValueError};
use pyo3::prelude::*;
use quantity::python::*;
use quantity::si::*;
Expand Down
2 changes: 1 addition & 1 deletion build_wheel/src/user_defined.rs
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Expand Up @@ -3,7 +3,7 @@ use feos_core::python::user_defined::*;
use feos_core::*;
use numpy::convert::ToPyArray;
use numpy::{PyArray1, PyArray2};
use pyo3::exceptions::PyValueError;
use pyo3::exceptions::{PyIndexError, PyValueError};
use pyo3::prelude::*;
use quantity::python::*;
use quantity::si::*;
Expand Down
39 changes: 27 additions & 12 deletions src/python/phase_equilibria.rs
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Expand Up @@ -529,8 +529,8 @@ macro_rules! impl_phase_equilibrium {

/// Returns the phase diagram as dictionary.
///
/// Note
/// ----
/// Units
/// -----
/// temperature : K
/// pressure : Pa
/// densities : mol / m³
Expand All @@ -541,17 +541,32 @@ macro_rules! impl_phase_equilibrium {
/// -------
/// dict[str, list[float]]
/// Keys: property names. Values: property for each state.
///
/// Notes
/// -----
/// xi: liquid molefraction of component i
/// yi: vapor molefraction of component i
/// i: component index according to order in parameters.
pub fn to_dict(&self) -> PyResult<HashMap<String, Vec<f64>>> {
let mut result = HashMap::with_capacity(8);
result.insert(String::from("temperature"), (self.0.vapor().temperature() / KELVIN).into_value()?.into_raw_vec());
result.insert(String::from("pressure"), (self.0.vapor().pressure() / PASCAL).into_value()?.into_raw_vec());
result.insert(String::from("density liquid"), (self.0.liquid().density() / (MOL / METER.powi(3))).into_value()?.into_raw_vec());
result.insert(String::from("density vapor"), (self.0.vapor().density() / (MOL / METER.powi(3))).into_value()?.into_raw_vec());
result.insert(String::from("molar enthalpy liquid"), (self.0.liquid().molar_enthalpy() / (KILO*JOULE / MOL)).into_value()?.into_raw_vec());
result.insert(String::from("molar enthalpy vapor"), (self.0.vapor().molar_enthalpy() / (KILO*JOULE / MOL)).into_value()?.into_raw_vec());
result.insert(String::from("molar entropy liquid"), (self.0.liquid().molar_entropy() / (KILO*JOULE / KELVIN / MOL)).into_value()?.into_raw_vec());
result.insert(String::from("molar entropy vapor"), (self.0.vapor().molar_entropy() / (KILO*JOULE / KELVIN / MOL)).into_value()?.into_raw_vec());
Ok(result)
let n = self.0.states[0].liquid().eos.components();
let mut dict = HashMap::with_capacity(8 + 2 * n);
if n != 1 {
let xs = self.0.liquid().molefracs();
let ys = self.0.vapor().molefracs();
for i in 0..n {
dict.insert(String::from(format!("x{}", i)), xs.column(i).to_vec());
dict.insert(String::from(format!("y{}", i)), ys.column(i).to_vec());
}
}
dict.insert(String::from("temperature"), (self.0.vapor().temperature() / KELVIN).into_value()?.into_raw_vec());
dict.insert(String::from("pressure"), (self.0.vapor().pressure() / PASCAL).into_value()?.into_raw_vec());
dict.insert(String::from("density liquid"), (self.0.liquid().density() / (MOL / METER.powi(3))).into_value()?.into_raw_vec());
dict.insert(String::from("density vapor"), (self.0.vapor().density() / (MOL / METER.powi(3))).into_value()?.into_raw_vec());
dict.insert(String::from("molar enthalpy liquid"), (self.0.liquid().molar_enthalpy() / (KILO*JOULE / MOL)).into_value()?.into_raw_vec());
dict.insert(String::from("molar enthalpy vapor"), (self.0.vapor().molar_enthalpy() / (KILO*JOULE / MOL)).into_value()?.into_raw_vec());
dict.insert(String::from("molar entropy liquid"), (self.0.liquid().molar_entropy() / (KILO*JOULE / KELVIN / MOL)).into_value()?.into_raw_vec());
dict.insert(String::from("molar entropy vapor"), (self.0.vapor().molar_entropy() / (KILO*JOULE / KELVIN / MOL)).into_value()?.into_raw_vec());
Ok(dict)
}

/// Binary phase diagram calculated using bubble/dew point iterations.
Expand Down
30 changes: 25 additions & 5 deletions src/python/state.rs
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Expand Up @@ -526,10 +526,10 @@ macro_rules! impl_state {
}

/// Return logarithmic pure substance fugacity coefficient.
///
///
/// For each component, the hypothetical liquid fugacity coefficient
/// at mixture temperature and pressure is computed.
///
///
/// Returns
/// -------
/// numpy.ndarray
Expand All @@ -539,7 +539,7 @@ macro_rules! impl_state {
}

/// Return logarithmic symmetric activity coefficient.
///
///
/// Returns
/// -------
/// numpy.ndarray
Expand Down Expand Up @@ -977,13 +977,33 @@ macro_rules! impl_state {

impl From<StateVec<'_, SIUnit, $eos>> for PyStateVec {
fn from(vec: StateVec<SIUnit, $eos>) -> Self {
Self(vec.states.iter().map(|&s| s.clone()).collect())
Self(vec.into_iter().map(|s| s.clone()).collect())
}
}

impl<'a> From<&'a PyStateVec> for StateVec<'a, SIUnit, $eos> {
fn from(vec: &'a PyStateVec) -> Self {
Self { states: vec.0.iter().collect() }
Self(vec.0.iter().collect())
}
}

#[pymethods]
impl PyStateVec {
fn __len__(&self) -> PyResult<usize> {
Ok(self.0.len())
}

fn __getitem__(&self, idx: isize) -> PyResult<PyState> {
let i = if idx < 0 {
self.0.len() as isize + idx
} else {
idx
};
if (0..self.0.len()).contains(&(i as usize)) {
Ok(PyState(self.0[i as usize].clone()))
} else {
Err(PyIndexError::new_err(format!("StateVec index out of range")))
}
}
}

Expand Down
71 changes: 40 additions & 31 deletions src/state/properties.rs
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Expand Up @@ -6,7 +6,7 @@ use ndarray::{arr1, Array1, Array2};
use num_dual::DualNum;
use quantity::{QuantityArray, QuantityArray1, QuantityArray2, QuantityScalar};
use std::iter::FromIterator;
use std::ops::{Add, Sub};
use std::ops::{Add, Deref, Sub};
use std::rc::Rc;

#[derive(Clone, Copy)]
Expand Down Expand Up @@ -737,80 +737,89 @@ impl<U: EosUnit, E: EquationOfState + EntropyScaling<U>> State<U, E> {

/// A list of states for a simple access to properties
/// of multiple states.
pub struct StateVec<'a, U, E> {
pub states: Vec<&'a State<U, E>>,
}
pub struct StateVec<'a, U, E>(pub Vec<&'a State<U, E>>);

impl<'a, U, E> FromIterator<&'a State<U, E>> for StateVec<'a, U, E> {
fn from_iter<I: IntoIterator<Item = &'a State<U, E>>>(iter: I) -> Self {
Self {
states: iter.into_iter().collect(),
}
Self(iter.into_iter().collect())
}
}

impl<'a, U, E> IntoIterator for StateVec<'a, U, E> {
type Item = &'a State<U, E>;
type IntoIter = std::vec::IntoIter<Self::Item>;

fn into_iter(self) -> Self::IntoIter {
self.0.into_iter()
}
}

impl<'a, U, E> Deref for StateVec<'a, U, E> {
type Target = Vec<&'a State<U, E>>;

fn deref(&self) -> &Self::Target {
&self.0
}
}

impl<'a, U: EosUnit, E: EquationOfState> StateVec<'a, U, E> {
pub fn temperature(&self) -> QuantityArray1<U> {
QuantityArray1::from_shape_fn(self.states.len(), |i| self.states[i].temperature)
QuantityArray1::from_shape_fn(self.0.len(), |i| self.0[i].temperature)
}

pub fn pressure(&self) -> QuantityArray1<U> {
QuantityArray1::from_shape_fn(self.states.len(), |i| {
self.states[i].pressure(Contributions::Total)
})
QuantityArray1::from_shape_fn(self.0.len(), |i| self.0[i].pressure(Contributions::Total))
}

pub fn compressibility(&self) -> Array1<f64> {
Array1::from_shape_fn(self.states.len(), |i| {
self.states[i].compressibility(Contributions::Total)
Array1::from_shape_fn(self.0.len(), |i| {
self.0[i].compressibility(Contributions::Total)
})
}

pub fn density(&self) -> QuantityArray1<U> {
QuantityArray1::from_shape_fn(self.states.len(), |i| self.states[i].density)
QuantityArray1::from_shape_fn(self.0.len(), |i| self.0[i].density)
}

pub fn molefracs(&self) -> Array2<f64> {
Array2::from_shape_fn(
(self.states.len(), self.states[0].eos.components()),
|(i, j)| self.states[i].molefracs[j],
)
Array2::from_shape_fn((self.0.len(), self.0[0].eos.components()), |(i, j)| {
self.0[i].molefracs[j]
})
}

pub fn molar_enthalpy(&self) -> QuantityArray1<U> {
QuantityArray1::from_shape_fn(self.states.len(), |i| {
self.states[i].molar_enthalpy(Contributions::Total)
QuantityArray1::from_shape_fn(self.0.len(), |i| {
self.0[i].molar_enthalpy(Contributions::Total)
})
}

pub fn molar_entropy(&self) -> QuantityArray1<U> {
QuantityArray1::from_shape_fn(self.states.len(), |i| {
self.states[i].molar_entropy(Contributions::Total)
QuantityArray1::from_shape_fn(self.0.len(), |i| {
self.0[i].molar_entropy(Contributions::Total)
})
}
}

impl<'a, U: EosUnit, E: EquationOfState + MolarWeight<U>> StateVec<'a, U, E> {
pub fn mass_density(&self) -> QuantityArray1<U> {
QuantityArray1::from_shape_fn(self.states.len(), |i| self.states[i].mass_density())
QuantityArray1::from_shape_fn(self.0.len(), |i| self.0[i].mass_density())
}

pub fn massfracs(&self) -> Array2<f64> {
Array2::from_shape_fn(
(self.states.len(), self.states[0].eos.components()),
|(i, j)| self.states[i].massfracs()[j],
)
Array2::from_shape_fn((self.0.len(), self.0[0].eos.components()), |(i, j)| {
self.0[i].massfracs()[j]
})
}

pub fn specific_enthalpy(&self) -> QuantityArray1<U> {
QuantityArray1::from_shape_fn(self.states.len(), |i| {
self.states[i].specific_enthalpy(Contributions::Total)
QuantityArray1::from_shape_fn(self.0.len(), |i| {
self.0[i].specific_enthalpy(Contributions::Total)
})
}

pub fn specific_entropy(&self) -> QuantityArray1<U> {
QuantityArray1::from_shape_fn(self.states.len(), |i| {
self.states[i].specific_entropy(Contributions::Total)
QuantityArray1::from_shape_fn(self.0.len(), |i| {
self.0[i].specific_entropy(Contributions::Total)
})
}
}