bauer/lj_monte_carlo
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

fixed virial test

Browse Source
This commit is contained in:
Daniel Bauer
2017-02-04 01:00:28 +01:00
parent 60733f3531
commit d991ded220
1 changed files with 4 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
src/energy.rs
View File

@@ -66,7 +66,6 @@ pub fn get_distance_with_pbc(x1: f64, x2: f64, length: f64, half_length: f64) ->
return d;
}
#[test]
fn test_get_particle_distance_squared() {
let (x1, y1, z1) = (0.0, 0.0, 0.0);
@@ -102,13 +101,13 @@ pub fn eval_pair_energy(dist_squared: f64, e_shift: f64) -> (f64, f64) {
#[test]
fn test_eval_pair_energy() {
let (e,v) = eval_pair_energy(1.0, 0.0);
let e = eval_pair_energy(1.0, 0.0).0;
assert!( (e - 0.0).abs() < 0.00001, "{}", e);
let (e,v) = eval_pair_energy(2.0, 0.0);
let e = eval_pair_energy(2.0, 0.0).0;
assert!( (e - -0.4375).abs() < 0.00001, "{}", e);
let (e,v) = eval_pair_energy(0.5, 0.0);
let e = eval_pair_energy(0.5, 0.0).0;
assert!( (e - 224.0).abs() < 0.00001, "{}", e);
}
@@ -123,7 +122,7 @@ pub fn eval_virial(distance: f64, lj_eps: f64, lj_sig: f64) -> f64 {
#[test]
fn test_eval_virial() {
let dist = 1.5;
let result = eval_virial(dist, 1.0, 1.0, 0.0);
let result = eval_virial(dist, 1.0, 1.0);
let expected = 1.1580288;
assert!( (result - expected).abs() < 0.0001, "{}", result );
}