qwerty

src/energy.rs

@@ -100,3 +100,18 @@ fn test_eval_pair_energy() {
     let (e,v) = eval_pair_energy(0.5, 0.0);
     assert!( (e - 224.0).abs() < 0.00001, "{}",  e);
 }
+
+
+pub fn eval_virial(distance: f64, LJ_EPS: f64, LJ_SIG: f64) -> f64 {
+    let r7 = (LJ_SIG/distance).powi(7);
+    let r13 = (LJ_SIG/distance).powi(13);
+    return 24.0 * LJ_EPS / LJ_SIG * ( r7-2.0*r13 );
+}
+
+#[test]
+fn test_eval_virial() {
+    let dist = 1.5;
+    let result = eval_virial(dist, 1.0, 1.0, 0.0);
+    let expected = 1.1580288;
+    assert!( (result - expected).abs() < 0.0001, "{}", result );
+}

src/main.rs

@@ -237,7 +237,8 @@ fn main() {
             let tries_per_step : f64 = step_counter as f64 /accept_counter as f64;
             let acceptance_rate = 1.0/tries_per_step * 100.0;
             let avg_energy = energy_sum / step_counter as f64;
-            println_stderr!("Minim {:<10} Energy: {:<30.3} Accept.: {:<4.1}%   dr: {:.3}", step+1, avg_energy, acceptance_rate, displacement);
+            let avg_virial = virial_sum / step_counter as f64;
+            println_stderr!("Minim {:<10} Energy: {:<30.3} Virial: {:<30.3} Accept.: {:<4.1}%   dr: {:.3}", step+1, avg_energy, avg_virial, acceptance_rate, displacement);
 
             if SCALE {
                 let scale_factor = (TRIES_INTENDED/tries_per_step * DISP_SCALE_FACTOR).abs();

src/surface_tension.rs

@@ -8,19 +8,6 @@ const LJ_EPS : f64 = 1.0;
 const LJ_SIG : f64 = 1.0;
 
 
-fn get_virial(distance: f64) -> f64 {
-    let r7 = (LJ_SIG/distance).powi(7);
-    let r13 = (LJ_SIG/distance).powi(13);
-    return 24.0 * LJ_EPS / LJ_SIG * ( r7-2.0*r13 );
-}
-
-#[test]
-fn test_get_viral() {
-    let result = get_virial(2.5);
-    let expected = 0.038999477;
-    assert!( (result - expected) < 0.0001, "{}", result );
-}
-
 fn get_distance_with_pbc(x1: f64, x2: f64, length: f64, half_length: f64) -> f64 {
     let mut d = (x1-x2).abs();
     if d > half_length { d -= length }
@@ -89,7 +76,7 @@ fn main() {
                 let dx = get_distance_with_pbc(frame.rx[i], frame.rx[j], frame.box_x, box_half_x);
                 let dy = get_distance_with_pbc(frame.ry[i], frame.ry[j], frame.box_y, box_half_y);
                 let dz = get_distance_with_pbc(frame.rz[i], frame.rz[j], frame.box_z, box_half_z);
-                let virial = get_virial(dist);
+                let virial = eval_virial(dist, LJ_EPS, LJ_SIG);
                 trace_xy += (dx * dx + dy * dy) / dist * virial;
                 trace_z += (dz * dz) / dist * virial;
             }