Merge pull request #38 from OSCPS-Project/implement_property_modules

Implement property modules

Author: bhargavakula01

.github/workflows/create-doc-pages.yml

@@ -0,0 +1,28 @@
+name: Generate and Deploy Rust Docs
+
+on:
+  pull_request:
+    branches:
+      - main
+
+jobs:
+  rust-docs:
+    name: Generate Rust Documentation
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Install Rust
+        uses: dtolnay/rust-toolchain@stable
+
+      - name: Generate documentation
+        run: cargo doc --no-deps
+
+      - name: Deploy to GitHub Pages
+        if: github.ref == 'refs/heads/main'
+        uses: peaceiris/actions-gh-pages@v4
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          publish_dir: ./target/doc

oscps-db/Cargo.toml

@@ -0,0 +1,7 @@
+[package]
+name = "oscps-db"
+version = "0.1.0"
+authors = ["Nathaniel Thomas <[email protected]>", "Bhargav Akula <[email protected]>"]
+edition = "2021"
+
+[dependencies]

oscps-db/src/lib.rs

@@ -0,0 +1,13 @@
+///#OSCPS-db
+///
+///Main library folder for the OSCPS-db library crate
+///
+///will hold the methods to pull information from the POSTGRES database and from relevant APIs
+///
+///Will hold property information for chemcial property calculation
+///Will hold information about the user's simulation
+
+
+pub mod postgres_db;
+pub mod properties_db;
+

oscps-db/src/postgres_db.rs

@@ -0,0 +1,28 @@
+/// #PostgresDB
+///
+/// Will provide methods to connect to a postgres database to pull relevant property and/or
+/// simulation information
+/// 
+/// properties:
+/// 1. db_name
+/// 2. query
+/// 3. status
+/// 4. connection_key
+
+use sqlx::PgPool;
+use uuid::Uuid;
+
+
+enum DBStatus {
+    Successful,
+    Failure,
+    InProgress
+}
+
+pub struct PostgresDB {
+    pub db_name: String,
+    pub input_query: String,
+    pub request_status: DBStatus,
+    db_key: Uuid,
+    db_pool: PgPool,
+}

oscps-db/src/properties_db.rs

@@ -0,0 +1,4 @@
+///# PropertiesDB
+///
+///Will formulate the right queries required for 'DBConnector'
+///

oscps-gui/Cargo.toml

@@ -1,7 +1,7 @@
 [package]
 name = "oscps-gui"
 version = "0.1.0"
-authors = ["Nathaniel Thomas <[email protected]>", "Bhargav Akula <bhargavakula01>"]
+authors = ["Nathaniel Thomas <[email protected]>", "Bhargav Akula <[email protected]>"]
 edition = "2021"
 
 [dependencies]

oscps-lib/Cargo.toml

@@ -1,14 +1,16 @@
 [package]
 name = "oscps-lib"
 version = "0.1.0"
+authors = ["Nathaniel Thomas <[email protected]>", "Bhargav Akula <[email protected]>"]
 edition = "2021"
 
 [dependencies]
-uom  = "0.36.0"
+uom  = "0.37.0"
 once_cell = "1.17.1"
 pubchem = "0.1.1"
-reqwest = { version = "0.11", features = ["json"] }
 serde = { version = "1.0", features = ["derive"] }
 serde_json = "1.0"
 tokio = { version = "1", features = ["full"] }
 anyhow = "1.0"
+autodiff = "0.7.0"
+oscps-db = { path = "../oscps-db" }

oscps-lib/src/component.rs

@@ -5,6 +5,11 @@
 
 #![warn(missing_docs)]
 
+extern crate uom;
+extern crate once_cell;
+extern crate serde;
+extern crate anyhow;
+
 pub mod blocks;
 pub mod component;
 pub mod simulation;

oscps-lib/src/lib.rs

@@ -0,0 +1,107 @@
+//! # Properties
+//!
+//! Contains chemical properties for species in the simulation.
+
+extern crate uom;
+extern crate pubchem;
+///Importing pure species properties
+pub mod pure_species_properties;
+
+use anyhow::Result;
+use uom::si::f64::*;
+use std::{thread,time::Duration};
+use serde::{Serialize, Deserialize};
+
+#[allow(dead_code)]
+/// Used by the "Chemical" struct to create the pubchem::Compound obj based on
+/// either the chemical name or the pubchem id of the chemical
+pub enum ChemicalIdentifier {
+    /// The PubChem ID of the component.
+    PubchemID(u32),
+    /// The actual name of the component.
+    CompoundName(String),
+}
+
+
+#[allow(dead_code)]
+/// A struct to store information regarding the chemical properties of a 
+/// particular substance. The "Chemical" struct is a wrapper for the 
+/// pubchem::Compound object
+pub struct Chemical {
+    /// The (PubChem)[<https://pubchem.ncbi.nlm.nih.gov/>] CID of a compound.
+    pub pubchem_obj: pubchem::Compound,
+    /// Physical properties of a compound.
+    pub properties: ChemicalProperties,
+}
+
+#[allow(dead_code)]
+/// Implementation of the chemical of interest.
+impl Chemical {
+    /// Constructs a new chemical.
+    pub fn new(identifier: ChemicalIdentifier) -> Result<Self> {
+        let pubchem_chemical_object = match identifier {
+            ChemicalIdentifier::PubchemID(id) => pubchem::Compound::new(id),
+            ChemicalIdentifier::CompoundName(name) => pubchem::Compound::with_name(name.as_str()),
+        };
+        let mut request_counter = 0;
+        let mut cid_vec = None;
+        while request_counter <= 10 {
+            match pubchem_chemical_object.cids(){
+                Ok(cid_list) => {
+                    cid_vec = Some(cid_list);
+                    break;
+                },
+                _ => {
+                    request_counter += 1;
+                    thread::sleep(Duration::from_secs(10));
+                }
+            };
+        }
+
+        // let cid_vec = pubchem_chemical_object.cids().unwrap();
+        let cid: i32 = cid_vec.unwrap()[0];
+        let prop = ChemicalProperties::new(cid).unwrap();
+        Ok(Chemical {
+            pubchem_obj: pubchem_chemical_object,
+            properties: prop,
+        })
+    }
+    /// Returns the pubchem object for the compound.
+    pub fn get_pubchem_obj(&self) -> &pubchem::Compound {
+        &self.pubchem_obj
+    }
+
+    /// Returns the "ChemicalProperties" object for the "Chemical" object.
+    pub fn get_properties(&self) -> &ChemicalProperties {
+        &self.properties
+    }
+}
+
+#[allow(dead_code)]
+/// Struct containing properties of a chemical
+pub struct ChemicalProperties {
+    /// Pure species properties
+    pub critical: Option<CriticalProperties>,
+    
+    /// Heat capacity coefficients (optional, stored as an array)
+    pub heat_capacity: Option<HeatCapacityCoefficients>,
+    
+    /// Transport properties (optional, could include viscosity, etc.)
+    pub transport: Option<TransportProperties>,
+    
+    /// Additional chemical property categories
+        // Here we might add properties related to binary interactions, etc...
+    pub other_properties: Option<Vec<OtherProperty>>,
+}
+
+/// Trait to group all property libraries
+trait PropertyLibrary {
+    /// default function for connecting the database to pull relevant property information
+    fn oscps_db_connection(&self) -> &db_connection;
+}
+
+
+
+#[cfg(test)]
+mod chemical_species_tests {
+}