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qwerty

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Daniel Bauer
2017-02-03 14:57:05 +01:00
parent c471de3fe1
commit de10169e06
3 changed files with 19 additions and 16 deletions
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15
src/energy.rs
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@@ -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 );
}

3
src/main.rs
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@@ -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();

15
src/surface_tension.rs
View File

@@ -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;
}