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Allow multiple dipolar or associating segments in HomoGC PC-SAFT #33

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prehner merged 2 commits into from
Apr 4, 2022
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Allow multiple dipolar or associating segments in HomoGC PC-SAFT #33

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3409ac6
allow multiple dipolar or associating segments
prehner Feb 14, 2022
47f126a
Removed the check for multiple polar/associating groups in homo gc co…
prehner Mar 31, 2022
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1 change: 1 addition & 0 deletions CHANGELOG.md
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Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0

### Changed
- Added optional arguments to the constructor of `PcSaftFunctional` in Python to make it more analogous to `PcSaft`. [#34](https://github.com/feos-org/feos-pcsaft/pull/34)
- Building Pc-SAFT parameters from segments does not check anymore, whether multiple polar or associating groups are present. [#33](https://github.com/feos-org/feos-pcsaft/pull/33)

## [0.1.0] - 2022-01-12
### Added
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52 changes: 25 additions & 27 deletions src/parameters.rs
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Expand Up @@ -56,33 +56,31 @@ impl FromSegments for PcSaftRecord {
epsilon_k += s.m * s.epsilon_k * *n;
});

// We do not allow more than a single segment for q, mu, kappa_ab, epsilon_k_ab
let q: Vec<f64> = segments.iter().filter_map(|s| s.0.q).collect();
let q = match q.len() {
0 => None,
1 => Some(q[0]),
_ => panic!("More than one segment with quadrupole moment."),
};
let mu: Vec<f64> = segments.iter().filter_map(|s| s.0.mu).collect();
let mu = match mu.len() {
0 => None,
1 => Some(mu[0]),
_ => panic!("More than one segment with dipole moment."),
};
let kappa_ab: Vec<f64> = segments.iter().filter_map(|s| s.0.kappa_ab).collect();
let kappa_ab = match kappa_ab.len() {
0 => None,
1 => Some(kappa_ab[0]),
_ => panic!("More than one segment with association site."),
};
let epsilon_k_ab: Vec<f64> = segments.iter().filter_map(|s| s.0.epsilon_k_ab).collect();
let epsilon_k_ab = match epsilon_k_ab.len() {
0 => None,
1 => Some(epsilon_k_ab[0]),
_ => panic!("More than one segment with association site"),
};
let na = Some(1.0);
let nb = Some(1.0);
let q = segments
.iter()
.filter_map(|(s, n)| s.q.map(|q| q * *n))
.reduce(|a, b| a + b);
let mu = segments
.iter()
.filter_map(|(s, n)| s.mu.map(|mu| mu * *n))
.reduce(|a, b| a + b);
let kappa_ab = segments
.iter()
.filter_map(|(s, n)| s.kappa_ab.map(|k| k * *n))
.reduce(|a, b| a + b);
let epsilon_k_ab = segments
.iter()
.filter_map(|(s, n)| s.epsilon_k_ab.map(|e| e * *n))
.reduce(|a, b| a + b);
let na = segments
.iter()
.filter_map(|(s, n)| s.na.map(|na| na * *n))
.reduce(|a, b| a + b);
let nb = segments
.iter()
.filter_map(|(s, n)| s.nb.map(|nb| nb * *n))
.reduce(|a, b| a + b);

Self {
m,
sigma: (sigma3 / m).cbrt(),
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