Cleaning up main.rs

README.md

@@ -34,7 +34,6 @@ Currently, the calculator is focused for command-line usage with a very minimal
 This will change soon with bindings in both Rust and Python.
 
 The command-line tool can be called with:
-
 `rism [OPTIONS] <input_file.toml>`
 
 The list of options:

src/main.rs

@@ -6,7 +6,6 @@ use librism::{
     io::writer::RISMWriter,
     thermodynamics::thermo::{SFEs, TDDriver},
 };
-use ndarray::{Array, Array2};
 use std::path::PathBuf;
 
 struct Args {
@@ -15,6 +14,19 @@ struct Args {
     compress: Compress,
 }
 
+fn print_usage_instructions() {
+    println!("Usage: rism [OPTIONS] <inputfile.toml>\n");
+    println!("\tRuns the RISM solver and solves the problem defined in <inputfile.toml>\n");
+    println!("Options:");
+    println!(" [-h|--help]          Show this help message");
+    println!(" [-c|--compress]      Compress the solvent-solvent problem for future use");
+    println!(" Verbosity:");
+    println!("  [-q|--quiet]        Suppress all output from solver (DEFAULT)");
+    println!("  [-v|--verbose]      Print basic information from solver");
+    println!("  [-l|--loud]         Print all information from solver");
+    std::process::exit(0);
+}
+
 fn parse_args() -> Result<Args, lexopt::Error> {
     use lexopt::prelude::*;
 
@@ -28,27 +40,15 @@ fn parse_args() -> Result<Args, lexopt::Error> {
             Short('v') | Long("verbose") => verbosity = Verbosity::Verbose,
             Short('l') | Long("loud") => verbosity = Verbosity::VeryVerbose,
             Short('c') | Long("compress") => compress = Compress::Compress,
-            Short('h') | Long("help") => {
-                println!("Usage: rism [OPTIONS] <inputfile.toml>\n");
-                println!(
-                    "\tRuns the RISM solver and solves the problem defined in <inputfile.toml>i\n"
-                );
-                println!("Options:");
-                println!(" [-h|--help]\tShow this help message");
-                println!(" [-c|--compress]\tCompress the solvent-solvent problem for future use");
-                println!(" Verbosity:");
-                println!("  [-q|--quiet]\tSuppress all output from solver (DEFAULT)");
-                println!("  [-v|--verbose]\tPrint basic information from solver");
-                println!("  [-l|--loud]\tPrint all information from solver");
-                std::process::exit(0);
-            }
+            Short('h') | Long("help") => print_usage_instructions(),
+
             Value(val) => input_file = Some(val.into()),
             _ => return Err(arg.unexpected()),
         }
     }
 
     Ok(Args {
-        input_file: input_file.ok_or("Missing input file")?,
+        input_file: input_file.ok_or("Missing input file. Use `rism -h` to see usage.")?,
         verbosity,
         compress,
     })
@@ -58,30 +58,6 @@ fn main() -> Result<(), lexopt::Error> {
     #[cfg(feature = "dhat-on")]
     let _dhat = dhat::Profiler::new_heap();
     let args = parse_args()?;
-    // let mut driver = RISMDriver::from_toml(&args.input_file);
-    // let solutions = driver.execute(args.verbosity, args.compress);
-    //
-    // let wv = driver.solvent.borrow().wk.clone();
-    // let wu = {
-    //     match driver.solute {
-    //         Some(v) => Some(v.borrow().wk.clone()),
-    //         None => None,
-    //     }
-    // };
-    // let td = TDDriver::new(&solutions, wv, wu);
-    // let thermo = td.execute();
-    // let writer = RISMWriter::new(
-    //     &args
-    //         .input_file
-    //         .file_stem()
-    //         .unwrap()
-    //         .to_str()
-    //         .unwrap()
-    //         .to_string(),
-    //     &solutions,
-    //     &thermo,
-    // );
-    //writer.write().unwrap();
     Calculator::new(args.input_file, args.verbosity, args.compress).execute();
     Ok(())
 }