bauer/lj_monte_carlo
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vacuum slab

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danijoo
2017-01-22 01:00:26 +01:00
parent 93bfc18b89
commit ee1061f5b7
1 changed files with 18 additions and 7 deletions
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25
src/main.rs
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@@ -30,7 +30,8 @@ macro_rules! println_stderr(
fn parse_cmd_args(NUM_STEPS: &mut usize, NUM_MINIM_STEPS: &mut usize, fn parse_cmd_args(NUM_STEPS: &mut usize, NUM_MINIM_STEPS: &mut usize,
NUM_PARTICLES: &mut usize, DENSITY: &mut f64, TEMPERATURE: &mut f64, NUM_PARTICLES: &mut usize, DENSITY: &mut f64, TEMPERATURE: &mut f64,
CUTOFF: &mut f64, MAX_DISP_START: &mut f64, SCALE: &mut bool, TAILCORR: &mut bool, SHIFT: &mut bool, CUTOFF: &mut f64, MAX_DISP_START: &mut f64, SCALE: &mut bool, TAILCORR: &mut bool, SHIFT: &mut bool,
OUTPUT_PREFIX: &mut String, OUTPUT_INTERVAL: &mut i64, OUTPUT_MINIM: &mut bool) { OUTPUT_PREFIX: &mut String, OUTPUT_INTERVAL: &mut i64, OUTPUT_MINIM: &mut bool,
VACUUM_SLAB: &mut f64) {
let mut ap = ArgumentParser::new(); let mut ap = ArgumentParser::new();
ap.set_description("LJ MC simulation."); ap.set_description("LJ MC simulation.");
ap.refer(NUM_STEPS) ap.refer(NUM_STEPS)
@@ -66,9 +67,9 @@ fn parse_cmd_args(NUM_STEPS: &mut usize, NUM_MINIM_STEPS: &mut usize,
ap.refer(OUTPUT_MINIM) ap.refer(OUTPUT_MINIM)
.add_option(&["--writeminimization"], StoreTrue, .add_option(&["--writeminimization"], StoreTrue,
"Enables writing of minimization step to trajectory"); "Enables writing of minimization step to trajectory");
// ap.refer(VACUUM_DIMENSION) ap.refer(VACUUM_SLAB)
// .add_option(&["--vacuum"], Store, .add_option(&["--vacuum"], Store,
// "Dimension of vacuum space below and above the intial system."); "Dimension of vacuum space above the intial system relative to the rest of the system (0=no slab, 1=half filled system, 2=thrid filled system ...).");
ap.refer(TAILCORR) ap.refer(TAILCORR)
.add_option(&["--notailcorr"], StoreFalse, .add_option(&["--notailcorr"], StoreFalse,
"Disable tailcorrection"); "Disable tailcorrection");
@@ -95,13 +96,16 @@ fn main() {
let mut SHIFT: bool = true; let mut SHIFT: bool = true;
let mut SCALE: bool = true; let mut SCALE: bool = true;
let mut vacuum_slab = 0.0;
let mut output_prefix = "montecarlo".to_string(); let mut output_prefix = "montecarlo".to_string();
let mut output_interval : i64 = 100; let mut output_interval : i64 = 100;
let mut output_minim : bool = false; let mut output_minim : bool = false;
parse_cmd_args(&mut sample_steps, &mut minim_steps, &mut num_particles, parse_cmd_args(&mut sample_steps, &mut minim_steps, &mut num_particles,
&mut density, &mut temperature, &mut density, &mut temperature,
&mut cutoff, &mut displacement, &mut SCALE, &mut TAILCORR, &mut SHIFT, &mut cutoff, &mut displacement, &mut SCALE, &mut TAILCORR, &mut SHIFT,
&mut output_prefix, &mut output_interval, &mut output_minim); &mut output_prefix, &mut output_interval, &mut output_minim,
&mut vacuum_slab);
println_stderr!(""); println_stderr!("");
println_stderr!("################################################################"); println_stderr!("################################################################");
@@ -112,9 +116,16 @@ fn main() {
// initialize stuff // initialize stuff
let beta = 1.0/temperature; let beta = 1.0/temperature;
let 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, 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;