-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathyaml.rs
171 lines (168 loc) · 8.52 KB
/
yaml.rs
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
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
struct Pretty<T>(T);
impl std::fmt::Display for Pretty<&f64> {
fn fmt(&self, fmt: &mut std::fmt::Formatter) -> std::fmt::Result {
let value = *self.0;
if value == f64::floor(value) {
if value >= 1e4 { write!(fmt, "{:e}", self.0) }
else { (value as i64).fmt(fmt) }
}
else { float_pretty_print::PrettyPrintFloat(value).fmt(fmt) }
}
}
impl std::fmt::Display for Pretty<&u8> {
fn fmt(&self, fmt: &mut std::fmt::Formatter) -> std::fmt::Result { self.0.fmt(fmt) }
}
use iter::{list, map};
/*use pest::Parser;
//('A'..'Z' | '0'..'9' | "-" | "*" | "(" | ")" | "," | "#")*
#[derive(pest_derive::Parser)]#[grammar_inline = r##"
WHITESPACE = _{ " " }
count = @{ '2'..'9' | '1'..'9' ~ ('0'..'9')+ }
atom = { "H" | "O" | "C" | "AR" | "N" }
specie = @{ ("A"|"I"|"P"|"S")? ~ (atom ~ count?)+ ~ ("V")? }
term = { count? ~ specie }
side = { term ~ ("+" ~ term)* }
equation = { side ~ ("=>"|"<=>") ~ side | side ~ ("+"~"M" | "(+M)") ~ "<=>" ~ side ~ ("+"~"M" | "(+M)") }
"##] struct EquationParser;
fn equation(equation: &str) -> [Map<&str, u8>; 2] {
map(EquationParser::parse(Rule::equation, equation).unwrap().next().unwrap().into_inner(), |side|
side.into_inner().map(|term|
match &*list(term.into_inner()) {
[specie] => (specie.as_str(), 1),
[count, specie] => (specie.as_str(), count.as_str().parse().unwrap()),
_ => unreachable!(),
}
)
.fold(Map::new(), |mut map, (k, v)| { *map.entry(k).or_insert(0) += v; map })
).into_vec().try_into().unwrap()
}*/
fn equation(equation: &str) -> [Map<&str, u8>; 2] {
let sides: Box<[&str; 2]> = (if equation.contains("<=>") { list(equation.split("<=>")) } else { list(equation.split("=>")) }).try_into().unwrap();
sides.map(|side|
side.trim().trim_end_matches("(+ M)").trim_end_matches("+ M").trim_end_matches("(+M)").split(" + ").map(str::trim).map(|term| {
if term.contains(' ') { let t:Box<[&str; 2]> = list(term.split_whitespace()).try_into().unwrap(); let [count, specie] = *t; (specie, count.parse().expect(term)) }
else { (term, 1) }
})
.fold(Map::new(), |mut map, (k, v)| { *map.entry(k).or_insert(0) += v; map })
)
}
pub use yaml::{Yaml, YamlLoader as Loader};
use combustion::model::{self, *};
pub fn parse(yaml: &[Yaml]) -> Model {
use std::str::FromStr;
let data = &yaml[0];
let units = &data["units"];
assert!(units["length"].as_str()==Some("cm") && units["time"].as_str()==Some("s") && units["quantity"].as_str()==Some("mol"));
let species = map(data["species"].as_vec().unwrap(), |specie| (specie["name"].as_str().unwrap(), Specie{
composition: specie["composition"].as_hash().unwrap().iter().map(|(k,v)| (Element::from_str(k.as_str().unwrap()).unwrap(), v.as_i64().unwrap().try_into().unwrap())).collect(),
thermodynamic: (|thermo:&Yaml| {
let temperature_ranges = map(thermo["temperature-ranges"].as_vec().unwrap(), |limit| limit.as_f64().unwrap());
let pieces = map(thermo["data"].as_vec().unwrap(), |piece| map(piece.as_vec().unwrap().iter(), |v| v.as_f64().unwrap()).into_vec().try_into().unwrap());
fn has_duplicates<T:PartialEq>(slice:&[T]) -> bool { (1..slice.len()).any(|i| slice[i..].contains(&slice[i - 1])) }
if {
struct NASA7([f64; 7]);
impl PartialEq for NASA7 { fn eq(&self, b: &Self) -> bool { self.0[0..6]==b.0[0..6] && f64::abs(self.0[6]-b.0[6])<3e-8 } }
has_duplicates(&*map(&*pieces, |&x| NASA7(x)))
} {
eprintln!("{}: Merged duplicate splines", specie["name"].as_str().unwrap());
assert!(pieces.len() == 2);
let temperature_ranges: Box<_> = temperature_ranges.try_into().unwrap();
let [min, _, max]: [f64; 3] = *temperature_ranges;
NASA7{temperature_ranges: list([min, max]), pieces: list([pieces[0]])}
} else {
NASA7{temperature_ranges, pieces}
}
})(&specie["thermo"]),
transport: (|transport:&Yaml| Transport{
well_depth_K: transport["well-depth"].as_f64().unwrap(),
diameter_Å: transport["diameter"].as_f64().unwrap(),
geometry: {use Geometry::*; match transport["geometry"].as_str().unwrap() {
"atom" => Atom,
"linear" => Linear{
polarizability_Å3: transport["polarizability"].as_f64().unwrap_or(0.),
rotational_relaxation: transport["rotational-relaxation"].as_f64().unwrap_or(0.),
},
"nonlinear" => Nonlinear{
polarizability_Å3: transport["polarizability"].as_f64().unwrap_or(0.),
rotational_relaxation: transport["rotational-relaxation"].as_f64().unwrap_or(0.),
permanent_dipole_moment_Debye: transport["dipole"].as_f64().unwrap_or(0.),
},
_ => unimplemented!()
}}
})(&specie["transport"])
}));
let reactions = map(data["reactions"].as_vec().unwrap().iter(), |reaction| {
let equation: [Map<&str, u8>; 2] = equation(reaction["equation"].as_str().unwrap());
let reactants: u8 = equation[0].iter().map(|(_,n)| n).sum();
let reactants = reactants + if let Some("three-body") = reaction["type"].as_str() {1} else {0};
let rate_constant = |rate_constant:&Yaml, concentration_cm3_unit_conversion_factor_exponent: u8| RateConstant{
preexponential_factor: rate_constant["A"].as_f64().unwrap()*f64::powf(1e-6, concentration_cm3_unit_conversion_factor_exponent as f64),
temperature_exponent: rate_constant["b"].as_f64().unwrap(),
activation_temperature: {
let Ea = rate_constant["Ea"].as_f64().unwrap();
match units["activation-energy"].as_str().unwrap() {
"K" => Ea,
"cal/mol" => {
const J_per_cal: f64 = 4.184;
Ea*J_per_cal/R
},
_ => unimplemented!(),
}
}
};
Reaction{
equation,
rate_constant: rate_constant(Some(&reaction["rate-constant"]).filter(|v| !v.is_badvalue()).unwrap_or_else(|| Some(&reaction["high-P-rate-constant"]).filter(|v| !v.is_badvalue()).unwrap_or_else(|| {
assert!(reaction["type"].as_str() == Some("pressure-dependent-Arrhenius"));
assert!(reaction["rate-constants"].as_vec().unwrap().len() == 1);
&reaction["rate-constants"].as_vec().unwrap()[0]
})), reactants-1),
model: {
let efficiencies = reaction["efficiencies"].as_hash().map(|h| h.iter().map(|(k,v)| (k.as_str().unwrap(), v.as_f64().unwrap())).collect()).unwrap_or_default();
use ReactionModel::*;
match reaction["type"].as_str() {
None|Some("elementary") => {
if reaction["equation"].as_str().unwrap().contains(" <=> ") { Elementary }
else if reaction["equation"].as_str().unwrap().contains(" => ") { Irreversible }
else { unimplemented!() }
},
Some("three-body") => ThreeBody{efficiencies},
// Pr = c x k0 / k∞ [1 = mol/m³ x [k0] / [k∞]] => [k0] = [k∞]/(mol/m³) = ((mol/m³)^(-r))/s => k0[m] = k0[cm] / (1e-2³)^(-r)
Some("falloff") if !reaction["Troe"].is_badvalue() => Troe{efficiencies, k0: rate_constant(&reaction["low-P-rate-constant"], reactants), troe: model::Troe{
A: reaction["Troe"]["A"].as_f64().unwrap(),
T1: reaction["Troe"]["T1"].as_f64().unwrap(),
T3: reaction["Troe"]["T3"].as_f64().unwrap(),
T2: reaction["Troe"]["T2"].as_f64().unwrap_or(f64::INFINITY)
}},
Some("falloff") if !reaction["SRI"].is_badvalue() => SRI{efficiencies, k0: rate_constant(&reaction["low-P-rate-constant"], reactants), sri: model::SRI{
A: reaction["SRI"]["A"].as_f64().unwrap(),
B: reaction["SRI"]["B"].as_f64().unwrap(),
C: reaction["SRI"]["C"].as_f64().unwrap(),
D: reaction["SRI"]["D"].as_f64().unwrap_or(1.),
E: reaction["SRI"]["E"].as_f64().unwrap_or(0.),
}},
Some("falloff") => PressureModification{efficiencies, k0: rate_constant(&reaction["low-P-rate-constant"], reactants)},
Some("pressure-dependent-Arrhenius") => {
assert!(reaction["rate-constants"].as_vec().unwrap().len() == 1);
if reaction["equation"].as_str().unwrap().contains(" <=> ") { Elementary }
else if reaction["equation"].as_str().unwrap().contains(" => ") { Irreversible }
else { unimplemented!() }
}
_ => unimplemented!("{reaction:?}")
}
}
}
});
let species = if false { species } else { // Easier Cantera comparison /!\ Breaks rates /!\
let (active, inert) : (Vec<_>, _) = species.to_vec().into_iter().partition(|(specie,_)| reactions.iter().any(|Reaction{equation,..}| equation[0].get(specie).unwrap_or(&0) != equation[1].get(specie).unwrap_or(&0)));
[&*active, &*inert].concat().into_boxed_slice()
};
let initial = list("HE AR N2 CO2 H2 O2 CO CH2O CH4 C2H6 C2H4 C2H2 C3H6 pC3H4 aC3H4 1-C4H8 2-C4H8 i-C4H8 1,3-C4H6 C4H4 C4H2 C6H6 C7H8 CH3OH CH3CHO C2H5OH CH3OCH3 C3H8 n-C4H10 i-C4H10".split(' '));
Model{
state: State{volume: 1., temperature: 1000., pressure: 101325., amount_proportions: map(&*species, |(name,_)| (*name,
if initial.contains(name) { 1. } else { 0. }))},
species,
reactions,
time_step: 1e-8,
}
}