"fixed printing into log file"

Author: IVinterbladh

Cargo.toml

@@ -28,6 +28,7 @@ serde = { version = "1.0", features = ["derive"] }
 semver = { version = "1.0", features = ["serde"] }
 pretty_env_logger = "0.5"
 log = "0.4"
+env_logger = "0.9"
 average = "0.15"
 iter_num_tools = "0.7"
 indicatif = {version = "*", features = ["rayon"]}

examples/cppm/.pmf_280_0.001.dat.swp

@@ -0,0 +1,11 @@
+[2025-01-13T13:00:57Z INFO  duello::energy] Adding Coulomb potential to nonbonded matrix
+[2025-01-13T13:00:57Z INFO  duello] Medium: 𝑇 = 280.00 K, εᵣ = 85.3, λᴮ = 7.0 Å, 𝐼 = 1.0 mM, λᴰ = 97.2 Å, 0.0 M 🧂Salt = NaCl
+[2025-01-13T13:00:57Z INFO  duello] Molecular net-charges:    [-8.00e, -8.00e]
+[2025-01-13T13:00:57Z INFO  duello] Molecular masses (g/mol): [1000000066.00e, 1000000066.00e]
+[2025-01-13T13:00:57Z INFO  duello] COM range: [37.0, 121.0) in 0.5 Å steps 🐾
+[2025-01-13T13:00:57Z INFO  duello::icotable] Actual angle resolution = 0.55 radians
+[2025-01-13T13:00:57Z INFO  duello::icoscan] 6D table: 𝑅(168) x 𝜔(12) x 𝜃𝜑(42) x 𝜃𝜑(42) = 3556224 poses 💃🕺 (463.7 MB)
+[2025-01-13T13:01:05Z INFO  duello::report] Second virial coefficient, 𝐵₂ = 2479818.43 ų
+[2025-01-13T13:01:05Z INFO  duello::report]                               = 1.49e-12 mol⋅ml/g²
+[2025-01-13T13:01:05Z INFO  duello::report] Reduced second virial coefficient, 𝐵₂ / 𝐵₂hs = 23.38 using σ = 37.00 Å
+[2025-01-13T13:01:05Z INFO  duello::report] Plot: free energy and mean energy along mass center separation. In units of kT and angstroms.

examples/cppm/log_280_0.001.log

@@ -120,7 +120,7 @@ enum Commands {
 }
 
 /// Calculate energy of all two-body poses
-fn do_scan(cmd: &Commands) -> Result<()> {
+fn do_scan(cmd: &Commands) -> Result<(), Box<dyn std::error::Error>> {
     let Commands::Scan {
         mol1,
         mol2,
@@ -138,7 +138,7 @@ fn do_scan(cmd: &Commands) -> Result<()> {
         log_file,
     } = cmd
     else {
-        anyhow::bail!("Unknown command");
+        return Err(Box::<dyn std::error::Error>::from("No command given"));
     };
     assert!(rmin < rmax);
 
@@ -195,7 +195,7 @@ fn do_scan(cmd: &Commands) -> Result<()> {
             pair_matrix,
             temperature,
             pmf_file,
-        )
+        );
     } else {
         do_anglescan(
             distances,
@@ -205,8 +205,9 @@ fn do_scan(cmd: &Commands) -> Result<()> {
             pair_matrix,
             temperature,
             pmf_file,
-        )
-    }
+        );
+    };
+    Ok(())
 }
 
 fn do_dipole(cmd: &Commands) -> Result<()> {
@@ -393,11 +394,10 @@ fn pqr_write_atom(
     Ok(())
 }
 
-fn do_main() -> Result<(), anyhow::Error> {
+fn do_main() -> Result<(), Box<dyn std::error::Error>> {
     if std::env::var("RUST_LOG").is_err() {
         std::env::set_var("RUST_LOG", "info");
     }
-    //pretty_env_logger::init();
 
     let cli = Cli::parse();
     match cli.command {
@@ -407,24 +407,32 @@ fn do_main() -> Result<(), anyhow::Error> {
             Commands::Potential { .. } => do_potential(&cmd)?,
         },
         None => {
-            anyhow::bail!("No command given");
+            return Err(Box::<dyn std::error::Error>::from("No command given"));
         }
     };
     Ok(())
 }
 
 fn main() {
+    if let Err(e) = run() {
+        eprintln!("Application error: {}", e);
+        std::process::exit(1);
+    }
+}
+
+fn run() -> Result<(), Box<dyn std::error::Error>> {
     let cli = Cli::parse();
 
     // Set up logging
     let log_path = match &cli.command {
         Some(Commands::Scan { log_file, .. }) => log_file,
         _ => {
             eprintln!("No valid command given or log file not specified.");
-            return;
+            return Err(Box::<dyn std::error::Error>::from("No command given"));
         }
     };
-    let log_file = File::create(log_path).unwrap();
+
+    let mut log_file = File::create(log_path)?;
     // Initialize the logger
     let mut builder = Builder::new();
     builder
@@ -438,25 +446,20 @@ fn main() {
 
     match cli.command {
         Some(Commands::Scan { .. }) => {
-            // Use log_file here if needed
-            do_scan(&cli.command.unwrap()).unwrap();
+            do_scan(&cli.command.unwrap())?;
         }
         Some(Commands::Potential { .. }) => {
-            // Use log_file here if needed
-            do_potential(&cli.command.unwrap()).unwrap();
+            do_potential(&cli.command.unwrap())?;
         }
         Some(Commands::Dipole { .. }) => {
-            // Use log_file here if needed
-            do_dipole(&cli.command.unwrap()).unwrap();
+            do_dipole(&cli.command.unwrap())?;
         }
         None => {
-            anyhow::bail!("No command given");
+            return Err(Box::<dyn std::error::Error>::from("No command given"));
         }
     };
 
-    if let Err(err) = do_main() {
-        eprintln!("Error: {}", &err);
-    }
+    Ok(())
 }
 
 #[cfg(test)]