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surface tension and widom particle insertion (WIP)

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danijoo
2017-01-23 08:59:29 +01:00
parent e73d347b8b
commit cd94c50fb2
5 changed files with 267 additions and 11 deletions
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14
src/energy.rs
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@@ -5,8 +5,8 @@ pub fn get_total_energy(rx: &[f64], ry: &[f64], rz: &[f64], num_particles: usize
let hl_x = l_x / 2.0;
let hl_y = l_y / 2.0;
let hl_z = l_z / 2.0;
for i in 0..num_particles-1 {
for j in i+1..num_particles-1 {
for i in 0..num_particles {
for j in i+1..num_particles {
let dist_squared = get_particle_distance_squared(rx[i], ry[i],rz[i],rx[j],ry[j],rz[j], l_x, l_y, l_z, hl_x, hl_y, hl_z);
if dist_squared < cutoff_squared {
let (e,v) = eval_pair_energy(dist_squared, e_shift);
@@ -25,7 +25,7 @@ pub fn get_particle_energy(rx: &[f64], ry: &[f64], rz: &[f64], p_index: usize, n
let hl_x = l_x / 2.0;
let hl_y = l_y / 2.0;
let hl_z = l_z / 2.0;
for i in 0..num_particles-1 {
for i in 0..num_particles {
if i == p_index { continue; }
let dist_squared = get_particle_distance_squared(rx[i], ry[i], rz[i], rx[p_index], ry[p_index], rz[p_index], l_x, l_y, l_z, hl_x, hl_y, hl_z);
@@ -38,7 +38,7 @@ pub fn get_particle_energy(rx: &[f64], ry: &[f64], rz: &[f64], p_index: usize, n
return (energy, virial);
}
fn get_particle_distance_squared(x1: f64,y1: f64,z1: f64,x2: f64,y2: f64,z2: f64, l_x: f64, l_y: f64, l_z: f64, hl_x: f64, hl_y: f64, hl_z: f64) -> f64 {
pub fn get_particle_distance_squared(x1: f64,y1: f64,z1: f64,x2: f64,y2: f64,z2: f64, l_x: f64, l_y: f64, l_z: f64, hl_x: f64, hl_y: f64, hl_z: f64) -> f64 {
let mut dx = x1 - x2;
let mut dy = y1 - y2;
let mut dz = z1 - z2;
@@ -53,6 +53,10 @@ fn get_particle_distance_squared(x1: f64,y1: f64,z1: f64,x2: f64,y2: f64,z2: f64
return dx*dx + dy*dy + dz*dz;
}
pub fn get_particle_distance(x1: f64,y1: f64,z1: f64,x2: f64,y2: f64,z2: f64, l_x: f64, l_y: f64, l_z: f64, hl_x: f64, hl_y: f64, hl_z: f64) -> f64{
return get_particle_distance_squared(x1,y1,z1,x2,y2,z2, l_x, l_y, l_z, hl_x, hl_y, hl_z).sqrt();
}
#[test]
fn test_get_particle_distance_squared() {
let (x1, y1, z1) = (0.0, 0.0, 0.0);
@@ -65,7 +69,7 @@ fn test_get_particle_distance_squared() {
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, e_shift: f64) -> (f64, f64) {
pub fn eval_pair_energy(dist_squared: f64, e_shift: f64) -> (f64, f64) {
let r6 = ::LJ_SIG/(dist_squared * dist_squared * dist_squared);
let r62 = r6*r6;
let energy = 4.0 * ::LJ_EPS * (r62 - r6) - e_shift;