|
| 1 | +use std::{io, path::Path}; |
| 2 | + |
| 3 | +use nalgebra::U2; |
| 4 | +use ndarray::{Array1, Array2, ArrayView1, ArrayView2}; |
| 5 | +use serde::{Deserialize, Serialize}; |
| 6 | + |
| 7 | +use crate::Residual; |
| 8 | +use crate::ad::Gradient; |
| 9 | +use crate::ad::properties::{BubblePointPressure, DewPointPressure, PropertyAD}; |
| 10 | + |
| 11 | +use super::{Dataset, DatasetAD, DatasetRecord, DatasetStorage, ParametersAD}; |
| 12 | + |
| 13 | +/// The pressure column doubles as the initial guess passed to the VLE solver. |
| 14 | +#[derive(Deserialize, Serialize)] |
| 15 | +pub struct BubblePointRecord { |
| 16 | + pub temperature_k: f64, |
| 17 | + pub liquid_molefrac_1: f64, |
| 18 | + pub bubble_pressure_pa: f64, |
| 19 | +} |
| 20 | + |
| 21 | +impl DatasetRecord for BubblePointRecord { |
| 22 | + const N_INPUTS: usize = 3; |
| 23 | + |
| 24 | + fn input(&self, column: usize) -> f64 { |
| 25 | + match column { |
| 26 | + 0 => self.temperature_k, |
| 27 | + 1 => self.liquid_molefrac_1, |
| 28 | + 2 => self.bubble_pressure_pa, |
| 29 | + _ => unreachable!("invalid bubble point input column"), |
| 30 | + } |
| 31 | + } |
| 32 | + |
| 33 | + fn target(&self) -> f64 { |
| 34 | + self.bubble_pressure_pa |
| 35 | + } |
| 36 | +} |
| 37 | + |
| 38 | +/// The pressure column doubles as the initial guess passed to the VLE solver. |
| 39 | +#[derive(Deserialize, Serialize)] |
| 40 | +pub struct DewPointRecord { |
| 41 | + pub temperature_k: f64, |
| 42 | + pub vapor_molefrac_1: f64, |
| 43 | + pub dew_pressure_pa: f64, |
| 44 | +} |
| 45 | + |
| 46 | +impl DatasetRecord for DewPointRecord { |
| 47 | + const N_INPUTS: usize = 3; |
| 48 | + |
| 49 | + fn input(&self, column: usize) -> f64 { |
| 50 | + match column { |
| 51 | + 0 => self.temperature_k, |
| 52 | + 1 => self.vapor_molefrac_1, |
| 53 | + 2 => self.dew_pressure_pa, |
| 54 | + _ => unreachable!("invalid dew point input column"), |
| 55 | + } |
| 56 | + } |
| 57 | + |
| 58 | + fn target(&self) -> f64 { |
| 59 | + self.dew_pressure_pa |
| 60 | + } |
| 61 | +} |
| 62 | + |
| 63 | +/// Expand a list of binary-mixture property entries into: |
| 64 | +/// - the [`BinaryProperty`] enum, metadata and dispatch methods, |
| 65 | +/// - constructors, |
| 66 | +/// - [`BinaryDataset::from_csv`] and [`BinaryDataset::from_reader`] match arms. |
| 67 | +macro_rules! binary_properties { |
| 68 | + ($( |
| 69 | + $variant:ident { |
| 70 | + record: $record:ty, |
| 71 | + property: $prop:ty, |
| 72 | + default_name: $default:expr, |
| 73 | + input_names: $inputs:expr, |
| 74 | + target_name: $target:expr, |
| 75 | + constructor: $ctor:ident, |
| 76 | + } |
| 77 | + ),* $(,)?) => { |
| 78 | + /// Binary-mixture properties. |
| 79 | + #[derive(Debug, Clone, Copy, PartialEq, Eq)] |
| 80 | + pub enum BinaryProperty { |
| 81 | + $($variant,)* |
| 82 | + } |
| 83 | + |
| 84 | + impl BinaryProperty { |
| 85 | + pub fn default_name(self) -> &'static str { |
| 86 | + match self { $(Self::$variant => $default,)* } |
| 87 | + } |
| 88 | + |
| 89 | + pub fn input_names(self) -> &'static [&'static str] { |
| 90 | + match self { $(Self::$variant => $inputs,)* } |
| 91 | + } |
| 92 | + |
| 93 | + pub fn target_name(self) -> &'static str { |
| 94 | + match self { $(Self::$variant => $target,)* } |
| 95 | + } |
| 96 | + |
| 97 | + fn evaluate_ad<T: ParametersAD<U2>, const P: usize>( |
| 98 | + self, |
| 99 | + names: [String; P], |
| 100 | + parameters: &[f64], |
| 101 | + inputs: ArrayView2<f64>, |
| 102 | + ) -> (Array1<f64>, Array2<f64>, Array1<bool>) |
| 103 | + where |
| 104 | + T::Lifted<Gradient<P>>: Sync, |
| 105 | + { |
| 106 | + match self { |
| 107 | + $(Self::$variant => <$prop>::evaluate_parallel_derivatives::<T, P>(names, parameters, inputs),)* |
| 108 | + } |
| 109 | + } |
| 110 | + |
| 111 | + fn evaluate<E>(self, eos: &E, inputs: ArrayView2<f64>) -> (Array1<f64>, Array1<bool>) |
| 112 | + where |
| 113 | + E: Residual + Sync, |
| 114 | + { |
| 115 | + match self { |
| 116 | + $(Self::$variant => <$prop>::evaluate_parallel(eos, inputs),)* |
| 117 | + } |
| 118 | + } |
| 119 | + } |
| 120 | + |
| 121 | + impl BinaryDataset { |
| 122 | + $( |
| 123 | + pub fn $ctor(records: Vec<$record>) -> Self { |
| 124 | + Self { |
| 125 | + property: BinaryProperty::$variant, |
| 126 | + storage: DatasetStorage::from_records(records), |
| 127 | + } |
| 128 | + } |
| 129 | + )* |
| 130 | + |
| 131 | + pub fn from_csv(property: BinaryProperty, path: &Path) -> Result<Self, csv::Error> { |
| 132 | + let storage = match property { |
| 133 | + $(BinaryProperty::$variant => DatasetStorage::from_csv::<$record>(path)?,)* |
| 134 | + }; |
| 135 | + Ok(Self { property, storage }) |
| 136 | + } |
| 137 | + |
| 138 | + pub fn from_reader( |
| 139 | + property: BinaryProperty, |
| 140 | + reader: impl io::Read, |
| 141 | + ) -> Result<Self, csv::Error> { |
| 142 | + let storage = match property { |
| 143 | + $(BinaryProperty::$variant => DatasetStorage::from_reader::<$record>(reader)?,)* |
| 144 | + }; |
| 145 | + Ok(Self { property, storage }) |
| 146 | + } |
| 147 | + } |
| 148 | + }; |
| 149 | +} |
| 150 | + |
| 151 | +binary_properties! { |
| 152 | + BubblePointPressure { |
| 153 | + record: BubblePointRecord, |
| 154 | + property: BubblePointPressure, |
| 155 | + default_name: "bubble point pressure", |
| 156 | + input_names: &["temperature_k", "liquid_molefrac_1"], |
| 157 | + target_name: "bubble_pressure_pa", |
| 158 | + constructor: bubble_point_pressure, |
| 159 | + }, |
| 160 | + DewPointPressure { |
| 161 | + record: DewPointRecord, |
| 162 | + property: DewPointPressure, |
| 163 | + default_name: "dew point pressure", |
| 164 | + input_names: &["temperature_k", "vapor_molefrac_1"], |
| 165 | + target_name: "dew_pressure_pa", |
| 166 | + constructor: dew_point_pressure, |
| 167 | + }, |
| 168 | +} |
| 169 | + |
| 170 | +/// Binary-mixture dataset: shared data storage plus a property tag. |
| 171 | +#[derive(Clone)] |
| 172 | +pub struct BinaryDataset { |
| 173 | + property: BinaryProperty, |
| 174 | + storage: DatasetStorage, |
| 175 | +} |
| 176 | + |
| 177 | +impl BinaryDataset { |
| 178 | + pub fn with_name(mut self, name: impl Into<String>) -> Self { |
| 179 | + self.storage.set_name(name.into()); |
| 180 | + self |
| 181 | + } |
| 182 | + |
| 183 | + pub fn property(&self) -> BinaryProperty { |
| 184 | + self.property |
| 185 | + } |
| 186 | + |
| 187 | + pub fn inputs(&self) -> ArrayView2<'_, f64> { |
| 188 | + self.storage.inputs() |
| 189 | + } |
| 190 | + |
| 191 | + pub fn target(&self) -> ArrayView1<'_, f64> { |
| 192 | + self.storage.target() |
| 193 | + } |
| 194 | + |
| 195 | + pub fn name(&self) -> &str { |
| 196 | + self.storage.name().unwrap_or(self.property.default_name()) |
| 197 | + } |
| 198 | + |
| 199 | + pub fn input_names(&self) -> &'static [&'static str] { |
| 200 | + self.property.input_names() |
| 201 | + } |
| 202 | + |
| 203 | + pub fn target_name(&self) -> &'static str { |
| 204 | + self.property.target_name() |
| 205 | + } |
| 206 | +} |
| 207 | + |
| 208 | +impl Dataset for BinaryDataset { |
| 209 | + fn inputs(&self) -> ArrayView2<'_, f64> { |
| 210 | + self.inputs() |
| 211 | + } |
| 212 | + |
| 213 | + fn target(&self) -> ArrayView1<'_, f64> { |
| 214 | + self.target() |
| 215 | + } |
| 216 | + |
| 217 | + fn name(&self) -> &str { |
| 218 | + self.name() |
| 219 | + } |
| 220 | + |
| 221 | + fn input_names(&self) -> &'static [&'static str] { |
| 222 | + self.input_names() |
| 223 | + } |
| 224 | + |
| 225 | + fn target_name(&self) -> &'static str { |
| 226 | + self.target_name() |
| 227 | + } |
| 228 | + |
| 229 | + fn evaluate<E: Residual + Sync>(&self, eos: &E) -> (Array1<f64>, Array1<bool>) { |
| 230 | + self.property.evaluate(eos, self.inputs()) |
| 231 | + } |
| 232 | +} |
| 233 | + |
| 234 | +impl DatasetAD<2> for BinaryDataset { |
| 235 | + fn evaluate_ad_const<T: ParametersAD<U2>, const P: usize>( |
| 236 | + &self, |
| 237 | + names: [String; P], |
| 238 | + parameters: &[f64], |
| 239 | + inputs: ArrayView2<f64>, |
| 240 | + ) -> (Array1<f64>, Array2<f64>, Array1<bool>) |
| 241 | + where |
| 242 | + T::Lifted<Gradient<P>>: Sync, |
| 243 | + { |
| 244 | + self.property.evaluate_ad::<T, P>(names, parameters, inputs) |
| 245 | + } |
| 246 | +} |
| 247 | + |
| 248 | +#[cfg(test)] |
| 249 | +mod tests { |
| 250 | + use super::*; |
| 251 | + use std::io::Cursor; |
| 252 | + |
| 253 | + fn csv(s: &str) -> Cursor<&[u8]> { |
| 254 | + Cursor::new(s.as_bytes()) |
| 255 | + } |
| 256 | + |
| 257 | + #[test] |
| 258 | + fn bubble_point_from_reader() { |
| 259 | + let data = "\ |
| 260 | +temperature_k,liquid_molefrac_1,bubble_pressure_pa |
| 261 | +300.0,0.3,500000.0 |
| 262 | +320.0,0.5,800000.0 |
| 263 | +"; |
| 264 | + let ds = |
| 265 | + BinaryDataset::from_reader(BinaryProperty::BubblePointPressure, csv(data)).unwrap(); |
| 266 | + |
| 267 | + assert_eq!(ds.inputs().ncols(), 3); |
| 268 | + assert_eq!(ds.inputs().nrows(), 2); |
| 269 | + assert_eq!(ds.inputs()[[0, 0]], 300.0); |
| 270 | + assert_eq!(ds.inputs()[[0, 1]], 0.3); |
| 271 | + assert_eq!(ds.inputs()[[0, 2]], 500000.0); |
| 272 | + assert_eq!(ds.target()[0], 500000.0); |
| 273 | + assert_eq!(ds.target()[1], 800000.0); |
| 274 | + assert_eq!(ds.name(), "bubble point pressure"); |
| 275 | + } |
| 276 | + |
| 277 | + #[test] |
| 278 | + fn dew_point_from_reader() { |
| 279 | + let data = "\ |
| 280 | +temperature_k,vapor_molefrac_1,dew_pressure_pa |
| 281 | +310.0,0.7,400000.0 |
| 282 | +330.0,0.9,700000.0 |
| 283 | +"; |
| 284 | + let ds = BinaryDataset::from_reader(BinaryProperty::DewPointPressure, csv(data)).unwrap(); |
| 285 | + |
| 286 | + assert_eq!(ds.inputs().ncols(), 3); |
| 287 | + assert_eq!(ds.inputs()[[0, 0]], 310.0); |
| 288 | + assert_eq!(ds.inputs()[[0, 1]], 0.7); |
| 289 | + assert_eq!(ds.inputs()[[0, 2]], 400000.0); |
| 290 | + assert_eq!(ds.target()[1], 700000.0); |
| 291 | + assert_eq!(ds.name(), "dew point pressure"); |
| 292 | + } |
| 293 | + |
| 294 | + #[test] |
| 295 | + fn dew_point_pressure_doubles_as_initial_guess() { |
| 296 | + let records = vec![DewPointRecord { |
| 297 | + temperature_k: 310.0, |
| 298 | + vapor_molefrac_1: 0.7, |
| 299 | + dew_pressure_pa: 400000.0, |
| 300 | + }]; |
| 301 | + let ds = BinaryDataset::dew_point_pressure(records); |
| 302 | + assert_eq!(ds.inputs()[[0, 2]], ds.target()[0]); |
| 303 | + } |
| 304 | +} |
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