fix lattice creators (#50)

* Fix bug on bcc lattice * Fix bug on bcc lattice * Add fcc lattice
odarbelaeze · Aug 26, 2024 · 4acff4b · 4acff4b
1 parent 45c5a24
commit 4acff4b
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Showing 2 changed files with 54 additions and 1 deletion.
diff --git a/src/lattice.rs b/src/lattice.rs
@@ -51,7 +51,10 @@ impl Lattice {
 
     /// Create a body centered cubic lattice with the given size _a_
     pub fn bcc(a: f64) -> Self {
-        let sites = vec![Site::new("A"), Site::new("B")];
+        let sites = vec![
+            Site::new("A"),
+            Site::new("B").with_position((0.5 * a, 0.5 * a, 0.5 * a)),
+        ];
         let vertices = vec![
             Vertex::new(0, 1, (0, 0, 0)),
             Vertex::new(0, 1, (0, -1, 0)),
@@ -69,6 +72,38 @@ impl Lattice {
         }
     }
 
+    /// Create a face centered cubic lattice with lattice parameter _a_
+    pub fn fcc(a: f64) -> Self {
+        let sites = vec![
+            Site::new("A"),
+            Site::new("B").with_position((0.5 * a, 0.5 * a, 0.0)),
+            Site::new("C").with_position((0.5 * a, 0.0, 0.5 * a)),
+            Site::new("D").with_position((0.0, 0.5 * a, 0.5 * a)),
+        ];
+        let vertices = vec![
+            // xy plane
+            Vertex::new(0, 1, (0, 0, 0)),
+            Vertex::new(0, 1, (-1, 0, 0)),
+            Vertex::new(0, 1, (-1, -1, 0)),
+            Vertex::new(0, 1, (0, -1, 0)),
+            // xz plane
+            Vertex::new(0, 2, (0, 0, 0)),
+            Vertex::new(0, 2, (-1, 0, 0)),
+            Vertex::new(0, 2, (-1, 0, -1)),
+            Vertex::new(0, 2, (0, 0, -1)),
+            // yz plane
+            Vertex::new(0, 3, (0, 0, 0)),
+            Vertex::new(0, 3, (0, -1, 0)),
+            Vertex::new(0, 3, (0, -1, -1)),
+            Vertex::new(0, 3, (0, 0, -1)),
+        ];
+        Lattice {
+            size: (a, a, a),
+            sites,
+            vertices,
+        }
+    }
+
     /// Get the size of the lattice
     pub fn size(&self) -> (f64, f64, f64) {
         self.size

diff --git a/src/main.rs b/src/main.rs
@@ -162,6 +162,18 @@ fn main() {
                         .help("Lattice parameter"),
                 ),
         )
+        .subcommand(
+            Command::new("fcc")
+                .about("Face centered cubic lattice")
+                .arg(
+                    Arg::new("a")
+                        .long("lattice-parameter")
+                        .short('a')
+                        .default_value("1.0")
+                        .value_parser(|s: &str| s.parse::<f64>())
+                        .help("Lattice parameter"),
+                ),
+        )
         .subcommand(
             Command::new("check")
                 .about("Check lattice")
@@ -293,6 +305,12 @@ fn main() {
             write(lattice);
             Ok(())
         }
+        Some(("fcc", sub_matches)) => {
+            let a = sub_matches.get_one::<f64>("a").unwrap();
+            let lattice = Lattice::fcc(*a);
+            write(lattice);
+            Ok(())
+        }
         Some(("check", sub_matches)) => {
             let input = sub_matches.get_one::<String>("input").map(|s| s.as_str());
             check(input)