bauer/lj_monte_carlo
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Cmd args and nice output alignment

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danijoo
2017-01-21 15:36:53 +01:00
parent 96783abf5e
commit 1d38e85964
3 changed files with 77 additions and 15 deletions
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7
Cargo.lock generated
View File

@@ -2,9 +2,15 @@
name = "mclj"
version = "0.1.0"
dependencies = [
"argparse 0.2.1 (registry+https://github.com/rust-lang/crates.io-index)",
"rand 0.3.15 (registry+https://github.com/rust-lang/crates.io-index)",
]
[[package]]
name = "argparse"
version = "0.2.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
[[package]]
name = "libc"
version = "0.2.20"
@@ -19,5 +25,6 @@ dependencies = [
]
[metadata]
"checksum argparse 0.2.1 (registry+https://github.com/rust-lang/crates.io-index)" = "37bb99f5e39ee8b23b6e227f5b8f024207e8616f44aa4b8c76ecd828011667ef"
"checksum libc 0.2.20 (registry+https://github.com/rust-lang/crates.io-index)" = "684f330624d8c3784fb9558ca46c4ce488073a8d22450415c5eb4f4cfb0d11b5"
"checksum rand 0.3.15 (registry+https://github.com/rust-lang/crates.io-index)" = "022e0636ec2519ddae48154b028864bdce4eaf7d35226ab8e65c611be97b189d"

1
Cargo.toml
View File

@@ -5,6 +5,7 @@ authors = ["Daniel Bauer <daniel.bauer@headlezz.net>"]
[dependencies]
rand = "0.3.15"
argparse = "*"
[profile.release]
lto = true

76
src/main.rs
View File

@@ -6,12 +6,12 @@ use rand::distributions::{IndependentSample, Range};
mod energy;
use energy::*;
use std::io::prelude::*;
extern crate argparse;
use argparse::{ArgumentParser, Store, StoreFalse};
const LJ_EPS : f64 = 1.0;
const LJ_SIG : f64 = 1.0;
const TAILCORR : bool = true;
const SHIFT: bool = false;
const TRIES_INTENDED : f64 = 3.0;
const DISP_SCALE_FACTOR : f64 = 0.1;
@@ -24,19 +24,69 @@ macro_rules! println_stderr(
} }
);
fn parse_cmd_args(NUM_STEPS: &mut usize, NUM_MINIM_STEPS: &mut usize, 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) {
let mut ap = ArgumentParser::new();
ap.set_description("LJ MC simulation.");
ap.refer(NUM_STEPS)
.add_option(&["-n", "--nsteps"], Store,
"Simulation steps: Number of steps for averaging" );
ap.refer(NUM_MINIM_STEPS)
.add_option(&["-m", "--nminimsteps"], Store,
"Minimization steps: Number of steps before averaging starts");
ap.refer(NUM_PARTICLES)
.add_option(&["-p", "--nparticles"], Store,
"Total number of particles");
ap.refer(DENSITY)
.add_option(&["-d", "--density"], Store,
"Particle density");
ap.refer(TEMPERATURE)
.add_option(&["-t", "--temperature"], Store,
"Temperature");
ap.refer(CUTOFF)
.add_option(&["--cutoff"], Store,
"Lennard jones cutoff radius in length of epsilon");
ap.refer(MAX_DISP_START)
.add_option(&["--displacement"], Store,
"Displacement per trial move");
ap.refer(SCALE)
.add_option(&["--nodisplacementscale"], StoreFalse,
"Disable displacement scaling");
// ap.refer(TRAJECTORY_STEPSIZE)
// .add_option(&["--trj_steps"], Store,
// "Number of steps between writing to the trajectory file");
// ap.refer(VACUUM_DIMENSION)
// .add_option(&["--vacuum"], Store,
// "Dimension of vacuum space below and above the intial system.");
ap.refer(TAILCORR)
.add_option(&["--notailcorr"], StoreFalse,
"Disable tailcorrection");
ap.refer(SHIFT)
.add_option(&["--noshift"], StoreFalse,
"Disable lj shifting");
ap.parse_args_or_exit();
}
fn main() {
// define all the stuff
let minim_steps = 1000000;
let sample_steps = 100000;
let mut minim_steps = 1000000;
let mut sample_steps = 100000;
let num_particles: usize = 512;
let density = 0.7;
let temperature = 0.9;
let mut num_particles: usize = 512;
let mut density = 0.7;
let mut temperature = 0.9;
let cutoff = 3.0;
let mut cutoff = 3.0;
let mut displacement = 0.1;
let mut TAILCORR : bool = true;
let mut SHIFT: bool = false;
let mut SCALE: bool = true;
parse_cmd_args(&mut sample_steps, &mut minim_steps, &mut num_particles,
&mut density, &mut temperature,
&mut cutoff, &mut displacement, &mut SCALE, &mut TAILCORR, &mut SHIFT);
println_stderr!("");
println_stderr!("################################################################");
@@ -141,14 +191,18 @@ fn main() {
if step < minim_steps && step_counter % 5000 == 0 && step != 0 {
let tries_per_step : f64 = step_counter as f64 /accept_counter as f64;
let acceptance_rate = 1.0/tries_per_step * 100.0;
println_stderr!("Minim {}\tEnergy: {:.3}\tVirial: {:.3}\tAcceptance:{:.1}%\tDisplacement: {:.3}", step_counter, energy, virial, acceptance_rate, displacement);
println_stderr!("Minim {:<10} Energy: {:<12.3} Virial: {:<12.3} Acceptance: {:<4.1}% Displacement: {:.3}", step, energy, virial, acceptance_rate, displacement);
let mut scale_factor = (TRIES_INTENDED/tries_per_step * DISP_SCALE_FACTOR).abs();
if SCALE {
let scale_factor = (TRIES_INTENDED/tries_per_step * DISP_SCALE_FACTOR).abs();
if tries_per_step < TRIES_INTENDED - 0.2 && displacement < max_displacement {
displacement += displacement * scale_factor;
} else if tries_per_step > TRIES_INTENDED + 0.2 && displacement > 0.0 {
displacement -= displacement * scale_factor;
}
step_counter = 0;
accept_counter = 0;
}
}
// reset sums for sampling
@@ -165,7 +219,7 @@ fn main() {
}
if step > minim_steps && step_counter % 5000 == 0 {
println_stderr!("Step {}\tEnergy: {:.3}\tVirial: {:.3}\t", step_counter, energy, virial);
println_stderr!("Step {:<10}Energy: {:<12.3}Virial: {:<12.3}", step_counter, energy, virial);
}