feos-campd 0.2.0

Computer-aided molecular and process design using the FeOs framework.
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146

use crate::CoMTCAMD;
use crate::{molecule::Disjunction, MolecularRepresentation, SuperMolecule};
use pyo3::prelude::*;
use std::collections::HashMap;

#[pyclass(name = "CoMTCAMD")]
#[derive(Clone)]
pub struct PyCoMTCAMD(pub CoMTCAMD);

#[pymethods]
impl PyCoMTCAMD {
    #[staticmethod]
    fn from_json(file: String) -> PyResult<Self> {
        Ok(Self(CoMTCAMD::from_json(file)?))
    }

    #[staticmethod]
    fn from_molecules(molecules: Vec<String>) -> Self {
        Self(CoMTCAMD::from_molecules(molecules))
    }

    #[staticmethod]
    fn from_json_molecules(file: String) -> PyResult<Self> {
        Ok(Self(CoMTCAMD::from_json_molecules(file)?))
    }

    fn get_initial_values(&self, structure: &str, groups: HashMap<&str, usize>) -> Vec<f64> {
        let groups = groups.into_iter().collect();
        self.0.get_initial_values(structure, &groups)
    }

    fn get_initial_values_molecules(&self, molecule: &str) -> Vec<f64> {
        self.0.get_initial_values_molecules(molecule)
    }
}

#[derive(Clone)]
#[allow(clippy::large_enum_variant)]
pub enum SuperMolecules {
    Single(SuperMolecule),
    All(Disjunction<SuperMolecule, 7>),
    NonAssociating(Disjunction<SuperMolecule, 5>),
}

impl MolecularRepresentation for SuperMolecules {
    fn structure_variables(&self) -> crate::StructureVariables {
        match self {
            SuperMolecules::Single(m) => m.structure_variables(),
            SuperMolecules::All(m) => m.structure_variables(),
            SuperMolecules::NonAssociating(m) => m.structure_variables(),
        }
    }

    fn feature_variables(
        &self,
        index_structure_vars: &[i32],
    ) -> indexmap::IndexMap<String, crate::variables::ExplicitVariable> {
        match self {
            SuperMolecules::Single(m) => m.feature_variables(index_structure_vars),
            SuperMolecules::All(m) => m.feature_variables(index_structure_vars),
            SuperMolecules::NonAssociating(m) => m.feature_variables(index_structure_vars),
        }
    }

    fn constraints(&self, index_structure_vars: &[i32]) -> Vec<crate::Constraint> {
        match self {
            SuperMolecules::Single(m) => m.constraints(index_structure_vars),
            SuperMolecules::All(m) => m.constraints(index_structure_vars),
            SuperMolecules::NonAssociating(m) => m.constraints(index_structure_vars),
        }
    }

    fn smiles(&self, y: &[usize]) -> String {
        match self {
            SuperMolecules::Single(m) => m.smiles(y),
            SuperMolecules::All(m) => m.smiles(y),
            SuperMolecules::NonAssociating(m) => m.smiles(y),
        }
    }
}

#[pyclass(name = "SuperMolecule")]
#[derive(Clone)]
pub struct PySuperMolecule(pub SuperMolecules);

#[pymethods]
impl PySuperMolecule {
    #[staticmethod]
    fn alkane(size: usize) -> Self {
        Self(SuperMolecules::Single(SuperMolecule::alkane(size)))
    }

    #[staticmethod]
    fn alkene(size: usize) -> Self {
        Self(SuperMolecules::Single(SuperMolecule::alkene(size)))
    }

    #[staticmethod]
    fn alkyne(size: usize) -> Self {
        Self(SuperMolecules::Single(SuperMolecule::alkyne(size)))
    }

    #[staticmethod]
    fn alcohol(size: usize) -> Self {
        Self(SuperMolecules::Single(SuperMolecule::alcohol(size)))
    }

    #[staticmethod]
    fn methylether(size: usize) -> Self {
        Self(SuperMolecules::Single(SuperMolecule::methylether(size)))
    }

    #[staticmethod]
    fn ketone(size: usize) -> Self {
        Self(SuperMolecules::Single(SuperMolecule::ketone(size)))
    }

    #[staticmethod]
    fn amine(size: usize) -> Self {
        Self(SuperMolecules::Single(SuperMolecule::amine(size)))
    }

    #[staticmethod]
    fn all(size: usize) -> Self {
        Self(SuperMolecules::All(SuperMolecule::all(size)))
    }

    #[staticmethod]
    fn non_associating(size: usize) -> Self {
        Self(SuperMolecules::NonAssociating(
            SuperMolecule::non_associating(size),
        ))
    }

    fn get_initial_values(&self, structure: &str, y0: Vec<f64>) -> Vec<f64> {
        match &self.0 {
            SuperMolecules::Single(_) => y0,
            SuperMolecules::All(molecules) => {
                SuperMolecule::get_initial_values(molecules, structure, &y0)
            }
            SuperMolecules::NonAssociating(molecules) => {
                SuperMolecule::get_initial_values(molecules, structure, &y0)
            }
        }
    }
}