diff --git a/src/main.rs b/src/main.rs index 25ab1a6..141fe96 100644 --- a/src/main.rs +++ b/src/main.rs @@ -119,12 +119,6 @@ fn main() { let mut volume = (num_particles as f64)/ density; let length = volume.cbrt(); 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 max_displacement = length / 2.0; @@ -142,6 +136,13 @@ fn main() { 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_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 };