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fixed vacuum space initial conditions

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danijoo
2017-01-22 01:47:13 +01:00
parent 9767d3bab4
commit cf1a901fcf
1 changed files with 7 additions and 6 deletions
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13
src/main.rs
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@@ -119,12 +119,6 @@ fn main() {
let mut volume = (num_particles as f64)/ density; let mut volume = (num_particles as f64)/ density;
let length = volume.cbrt(); let length = volume.cbrt();
let (l_x, l_y, mut l_z) = (length, length, length); let (l_x, l_y, mut l_z) = (length, length, length);
if vacuum_slab > 0.0 { // increase space in z
let scale = vacuum_slab + 1.0;
l_z *= scale;
volume *= scale;
density /= scale;
}
let cutoff_squared = cutoff * cutoff; let cutoff_squared = cutoff * cutoff;
let max_displacement = length / 2.0; let max_displacement = length / 2.0;
@@ -142,6 +136,13 @@ fn main() {
if rx.len() == num_particles { break; } if rx.len() == num_particles { break; }
} }
if vacuum_slab > 0.0 { // increase space in z
let scale = vacuum_slab + 1.0;
l_z *= scale;
volume *= scale;
density /= scale;
}
let e_shift = if SHIFT { 4.0 * LJ_EPS * ( (LJ_SIG/cutoff).powi(12) - (LJ_SIG/cutoff).powi(6) ) } else { 0.0 }; let e_shift = if SHIFT { 4.0 * LJ_EPS * ( (LJ_SIG/cutoff).powi(12) - (LJ_SIG/cutoff).powi(6) ) } else { 0.0 };
let e_corr = if TAILCORR { 8.0/3.0*std::f64::consts::PI*density*LJ_EPS*LJ_SIG.powi(3)*((1.0/3.0*(LJ_SIG/cutoff).powi(9)) - (LJ_SIG/cutoff).powi(3)) } else { 0.0 }; let e_corr = if TAILCORR { 8.0/3.0*std::f64::consts::PI*density*LJ_EPS*LJ_SIG.powi(3)*((1.0/3.0*(LJ_SIG/cutoff).powi(9)) - (LJ_SIG/cutoff).powi(3)) } else { 0.0 };
let p_corr = if TAILCORR { 16.0/3.0*std::f64::consts::PI*density.powi(2)*LJ_EPS*LJ_SIG.powi(3)*((2.0/3.0*(LJ_SIG/cutoff).powi(9)) - (LJ_SIG/cutoff).powi(3)) } else { 0.0 }; let p_corr = if TAILCORR { 16.0/3.0*std::f64::consts::PI*density.powi(2)*LJ_EPS*LJ_SIG.powi(3)*((2.0/3.0*(LJ_SIG/cutoff).powi(9)) - (LJ_SIG/cutoff).powi(3)) } else { 0.0 };