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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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9
src/trajectory.rs
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@@ -64,8 +64,7 @@ pub struct TrjReader {
pub reader: BufReader<File>,
}
impl TrjReader {
pub fn new() -> TrjReader {
let filename = "trajectory.xyz";
pub fn new(filename: &String) -> TrjReader {
let file = File::open(filename).expect("Failed to open file.");
let reader : BufReader<File> = BufReader::new(file);
return TrjReader { reader:reader };
@@ -95,7 +94,7 @@ impl TrjReader {
let mut rx = Vec::new();
let mut ry = Vec::new();
let mut rz = Vec::new();
for i in 0..num_particles-1{
for i in 0..num_particles{
let atom_line = &mut String::new();
match self.reader.read_line(atom_line) {
Ok(size) => {
@@ -132,7 +131,7 @@ impl TrjReader {
return false;
}
},
Err(e) => panic!("no new frame!")
Err(e) => { return false; }
}
let first_line_vec : Vec<&str> = buffer_string.split_whitespace().collect();
frame.num_particles = first_line_vec[0].parse::<usize>().unwrap();
@@ -144,7 +143,7 @@ impl TrjReader {
frame.lj_eps = lj[0].parse::<f64>().unwrap();
frame.lj_sig = lj[1].parse::<f64>().unwrap();
frame.lj_cutoff = lj[2].parse::<f64>().unwrap();
for i in 0..frame.num_particles-1 {
for i in 0..frame.num_particles {
let atom_line = &mut String::new();
match self.reader.read_line(atom_line) {
Ok(size) => {