Work in progress on the file reader for lmpdat

src/lmpdat.rs

 #![allow(dead_code)]
 
 use std::fs;
-// use std::io::BufReader;
+use std::io::prelude::*;
+use std::io::BufReader;
+use std::iter::Enumerate;
 use crate::tools::parsers;
 use crate::{lmpat, lmpbox};
 
@@ -37,13 +39,76 @@ struct Data {
 impl Data {
     fn read_file(datafile:&str) -> Data {
         let filename = String::from(datafile);
-        // let mut file = File::open(filename).expect("File not found.");
-        let data = fs::read_to_string(filename).expect("Unable to read file");
+        let file = fs::File::open(&filename).expect("File not found.");
+        // let data = fs::read_to_string(filename).expect("Unable to read file");
+        let buf = BufReader::new(file);
 
+        // Initialising values
+        let mut is_header = true;
+        let mut natoms = 0 as u32;
+        let mut nbonds = 0 as u32;
+        let mut nangles = 0 as u32;
+        let mut ndiheds = 0 as u32;
+        let mut nimpros = 0 as u32; 
+        let mut nattypes = 0 as u32;
+        let mut nbotypes = 0 as u32;
+        let mut nantypes = 0 as u32;
+        let mut nditypes = 0 as u32;
+        let mut nimtypes = 0 as u32;
+        let mut xlo = 0. as f64;
+        let mut xhi = 0. as f64;
+        let mut ylo = 0. as f64;
+        let mut yhi = 0. as f64;
+        let mut zlo = 0. as f64;
+        let mut zhi = 0. as f64;
+        let mut xy = 0. as f64;
+        let mut xz = 0. as f64;
+        let mut yz = 0. as f64;
+
+        for (i, line) in buf.lines().enumerate() {
+            if i == 0 {
+                continue;
+            }
+
+            let myline = line.expect("Could'not read data line.");
+            if is_header {
+                if myline.contains("atoms") {
+                    natoms = parsers::head_field_parser(&myline.trim()).expect("Couldn't parse atom number").1[0];
+                } else if myline.contains("atom types") {
+                    nattypes = parsers::head_field_parser(&myline.trim()).expect("Couldn't parse atom types number").1[0];
+                } else if myline.contains("xlo") {
+                    let dims = parsers::box_field_parser(&myline.trim()).expect("Couldn't parse box xlo").1;
+                    (xlo, xhi) = (dims[0], dims[1]);
+                } else if myline.contains("ylo") {
+                    let dims = parsers::box_field_parser(&myline.trim()).expect("Couldn't parse box xlo").1;
+                    (ylo, yhi) = (dims[0], dims[1]);
+                } else if myline.contains("zlo") {
+                    let dims = parsers::box_field_parser(&myline.trim()).expect("Couldn't parse box xlo").1;
+                    (zlo, zhi) = (dims[0], dims[1]);
+                } else if myline.contains("xy") {
+                    let dims = parsers::box_field_parser(&myline.trim()).expect("Couldn't parse box xlo").1;
+                    (xy, xz, yz) = (dims[0], dims[1], dims[2]);
+                } else if myline.chars().any(|x| x.is_uppercase()) {
+                    is_header = false;
+                }
+            } else {
+                if myline.contains("Atoms") {
+                    let mut format = "full";
+                    let mut atoms:Vec<lmpat::Atom> = Vec::new();
+                    for i in 1..natoms {
+                        let atline = buf.lines().next().unwrap().unwrap();
+                        let atom = lmpat::Atom::read_atom(&atline, &format);
+                        atoms.push(atom);
+                    }
+                }
+            }
+        }
         // Header starts here
-        let (body, header) = parsers::header_parser(&data).expect("Data parsing failed.");
+        // let (body, header) = parsers::header_parser(&data).expect("Data parsing failed.");
 
-        Data {..Default::default()}
+        let databox = lmpbox::Lmpbox {xlo: xlo, xhi: xhi, ylo: ylo, yhi: yhi, zlo: zlo, zhi: zhi, xy: xy, xz: xz, yz: yz};
+        let header = Header {natoms: natoms, nbonds: nbonds, nangles: nangles, ndiheds: ndiheds, nimpros: nimpros, nattypes: nattypes, nbotypes: nbotypes, nantypes: nantypes, nditypes: nditypes, nimtypes: nimtypes, lmpbox: databox};
+        Data {file: filename, header: header, ..Default::default()}
     }
 }