experimenting with HDF5

Cargo.toml

@@ -38,6 +38,7 @@ lexopt = "0.3.0"
 simple_logger = "4.2.0"
 flate2 = "1.0.28"
 time = "0.3.30"
+hdf5 = "0.8.1"
 
 [dependencies.fftw]
 version = "0.8.0"

src/driver.rs

@@ -285,10 +285,18 @@ impl RISMDriver {
             }
         };
 
+        let config = Configuration {
+            data_config: self.data.clone(),
+            operator_config: self.operator.clone(),
+            potential_config: self.potential.clone(),
+            solver_config: self.solver.clone(),
+        };
+
         // let gr_uv = &uv_solution.clone().unwrap().correlations.cr
         //     + &uv_solution.clone().unwrap().correlations.tr
         //     + 1.0;
         Solutions {
+            config,
             vv: vv_solution,
             uv: uv_solution,
         }
@@ -309,7 +317,7 @@ impl RISMDriver {
         }
     }
 
-    pub fn from_toml(fname: PathBuf) -> Self {
+    pub fn from_toml(fname: &PathBuf) -> Self {
         let config: Configuration = InputTOMLHandler::construct_configuration(&fname);
         let name = fname
             .file_stem()

src/main.rs

@@ -1,4 +1,7 @@
-use librism::driver::{RISMDriver, Verbosity};
+use librism::{
+    driver::{RISMDriver, Verbosity},
+    writer::RISMWriter,
+};
 use std::path::PathBuf;
 
 struct Args {
@@ -34,7 +37,18 @@ fn parse_args() -> Result<Args, lexopt::Error> {
 
 fn main() -> Result<(), lexopt::Error> {
     let args = parse_args()?;
-    let mut driver = RISMDriver::from_toml(args.input_file);
+    let mut driver = RISMDriver::from_toml(&args.input_file);
     let solutions = driver.execute(args.verbosity, args.compress);
+    let writer = RISMWriter::new(
+        &args
+            .input_file
+            .file_stem()
+            .unwrap()
+            .to_str()
+            .unwrap()
+            .to_string(),
+        solutions,
+    );
+    writer.write();
     Ok(())
 }

src/solution.rs

@@ -1,4 +1,5 @@
 use crate::data::{Correlations, DataConfig, Interactions};
+use crate::input::Configuration;
 use crate::operator::OperatorConfig;
 use crate::potential::PotentialConfig;
 use crate::solver::SolverConfig;
@@ -8,6 +9,7 @@ use pyo3::prelude::*;
 use serde::{Deserialize, Serialize};
 
 pub struct Solutions {
+    pub config: Configuration,
     pub vv: SolvedData,
     pub uv: Option<SolvedData>,
 }

src/writer.rs

@@ -0,0 +1,30 @@
+use crate::solution::Solutions;
+use hdf5::{File, Result};
+use std::path::PathBuf;
+
+pub struct RISMWriter {
+    pub name: String,
+    pub data: Solutions,
+}
+
+impl RISMWriter {
+    pub fn new(name: &String, data: Solutions) -> Self {
+        RISMWriter {
+            name: name.clone(),
+            data,
+        }
+    }
+
+    pub fn write(&self) -> Result<()> {
+        let file = File::create(&self.name)?;
+        let correlations_group = file.create_group("correlations")?;
+        let direct_group = correlations_group.create_group("direct")?;
+
+        let cr_builder = direct_group.new_dataset_builder();
+        let cr = cr_builder
+            .with_data(&self.data.vv.correlations.cr)
+            .create("direct correlation function")?;
+        println!("{:?}", file);
+        Ok(())
+    }
+}