Added sqrt(3.0) for displacement and renamed target acceptance.

lumol-org · Nov 25, 2016 · 773c8d1 · 773c8d1
1 parent a51006d
commit 773c8d1
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Showing 2 changed files with 3 additions and 2 deletions.
diff --git a/src/core/src/sim/mc/monte_carlo.rs b/src/core/src/sim/mc/monte_carlo.rs
@@ -230,8 +230,8 @@ impl MoveCounter {
     } 
 
     /// Set the target acceptance for the move counter.
-    pub fn set_acceptance(&mut self, target: f64) {
-        self.target_acceptance = Some(target);
+    pub fn set_acceptance(&mut self, target_acceptance: f64) {
+        self.target_acceptance = Some(target_acceptance);
     }
 
     /// Compute a scaling factor according to the desired acceptance.

diff --git a/src/core/src/sim/mc/moves/translate.rs b/src/core/src/sim/mc/moves/translate.rs
@@ -42,6 +42,7 @@ impl Translate {
     /// Factorizing the constructors
     fn create(dr: f64, moltype: Option<u64>) -> Translate {
         assert!(dr > 0.0, "dr must be positive in Translate move");
+        let dr = dr / f64::sqrt(3.0);
         Translate {
             moltype: moltype,
             molid: usize::MAX,