Take dipole moment in Debye units

Author: mlund

src/analysis.rs

@@ -89,9 +89,11 @@ impl Moments {
             coc.norm()
         );
 
+        let mu = self.dipole_moment_scalar / self.number_of_samples as f64;
         println!(
-            "dipole moment 𝛍               = ⟨|∑qᵢ𝐫ᵢ|⟩ = {:.1} eÅ",
-            self.dipole_moment_scalar / self.number_of_samples as f64
+            "mean dipole moment 𝛍          = ⟨|∑qᵢ𝐫ᵢ|⟩ = {:.1} eÅ = {:.1} D",
+            mu,
+            mu / 0.2081943
         );
     }
 }

src/input.rs

@@ -51,7 +51,7 @@ pub struct Args {
     #[clap(short, long, default_value_t = 7.0)]
     pub bjerrum_length: f64,
 
-    /// Target dipole moment (eÅ)
+    /// Target dipole moment (Debye)
     #[clap(short = 'u', long = "--dipole", required = false)]
     pub target_dipole_moment: Option<f64>,
 }

src/main.rs

@@ -50,9 +50,10 @@ fn main() -> Result<(), Box<dyn Error>> {
     let pair_potential = energy::Coulomb::new(args.bjerrum_length);
     hamiltonian.push(energy::Nonbonded::new(pair_potential));
     if args.target_dipole_moment.is_some() {
+        // in Debye units
         hamiltonian.push(energy::ConstrainDipole::new(
             100.0,
-            args.target_dipole_moment.unwrap(),
+            args.target_dipole_moment.unwrap() * 0.2081943,
         ))
     }