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support of differnt box dimensions

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danijoo
2017-01-21 14:36:54 +01:00
parent ff4e56ad8b
commit bc455738f4
2 changed files with 14 additions and 17 deletions
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16
src/energy.rs
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@@ -44,11 +44,11 @@ fn get_particle_distance_squared(x1: f64,y1: f64,z1: f64,x2: f64,y2: f64,z2: f64
let mut dz = z1 - z2;
if dx > hl_x { dx -= l_x }
else if dx < -hl_x{ dx += -l_x}
if dy > hl_y { dy -= l_y }
else if dy < -hl_y{ dy += -l_y}
if dz > hl_z { dz -= l_z }
else if dz < -hl_z{ dz += -l_z}
else if dx < -hl_x { dx += l_x }
if dy > hl_y { dy -= l_y}
else if dy < -hl_y{ dy += l_y }
if dz > hl_z { dz -= l_y }
else if dz < -hl_z { dz += l_z}
return dx*dx + dy*dy + dz*dz;
}
@@ -59,12 +59,10 @@ fn test_get_particle_distance_squared() {
let (x2, y2, z2) = (5.0, 0.0, 0.0);
// no pbc
let dist = get_particle_distance_squared(x1,y1,y1,y2,z2,z2, 20.0, 20.0, 20.0, 10.0, 10.0, 10.0);
assert!( (dist - 25.0) < 0.00001, "{}", dist);
assert!( (get_particle_distance_squared(x1,y1,z1,x2,y2,z2, 20.0, 20.0, 20.0, 10.0, 10.0, 10.0) - 25.0) < 0.00001);
// with pbc
let dist = get_particle_distance_squared(x1,y1,y1,y2,z1,z2, 9.0, 9.0, 9.0, 4.5, 4.5, 4.5);
assert!( (dist - 16.0) < 0.00001, "{}", dist);
assert!( (get_particle_distance_squared(x1,y1,z1,x2,y2,z2, 9.0,9.0,9.0, 4.5,4.5,4.5) - 16.0) < 0.00001, "{}", get_particle_distance_squared(x1,y1,z1,x2,y2,z2, 9.0,9.0,9.0, 4.5,4.5,4.5));
}
fn eval_pair_energy(dist_squared: f64) -> (f64, f64) {