Use nm in xtc file

Author: mlund

src/icoscan.rs

@@ -143,7 +143,7 @@ pub fn do_icoscan(
                 .pos
                 .iter()
                 .chain(oriented_b.pos.iter())
-                .map(|&p| [p.x as f32, p.y as f32, p.z as f32])
+                .map(|&p| [p.x as f32 * 0.1, p.y as f32 * 0.1, p.z as f32 * 0.1]) // angstrom to nm
                 .collect();
             traj.write(&frame).expect("Failed to write XTC frame");
             writeln!(energy_file, "{data:.6}").expect("Failed to write energy to file");

src/icosphere.rs

@@ -232,7 +232,7 @@ mod tests {
             Vec3A::new(0.0, 0.0, 1.0),
         ];
         let area = spherical_face_area(&a, &b, &c);
-        assert_relative_eq!(area, 0.5 * PI, epsilon = 1e-6);
+        assert_relative_eq!(area, UNIT_SPHERE_AREA / 8.0, epsilon = 1e-6);
     }
     #[test]
     fn test_icosahedron_face_areas() {

src/main.rs

@@ -207,9 +207,7 @@ fn do_scan(cmd: &Commands) -> Result<()> {
         ref_b.total_mass(),
     );
 
-    info!(
-        "COM range: [{rmin:.1}, {rmax:.1}) in {dr:.1} Å steps 🐾"
-    );
+    info!("COM range: [{rmin:.1}, {rmax:.1}) in {dr:.1} Å steps 🐾");
     icoscan::do_icoscan(
         *rmin,
         *rmax,