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use na::Point3;
use nom::character::complete::{char, line_ending, space0, space1};
use nom::combinator::recognize;
use nom::multi::many1;
use nom::{
branch::alt,
bytes::complete::{tag, take_until},
character::complete::alpha1,
sequence::{delimited, preceded, separated_pair, terminated, tuple},
IResult,
};
use crate::atom::Atom;
use crate::lattice::{LatticeModel, LatticeVectors};
use crate::model_type::msi::MsiModel;
use super::{decimal, float};
extern crate nom;
impl<'a> TryFrom<&'a str> for LatticeModel<MsiModel> {
type Error = nom::Err<nom::error::Error<&'a str>>;
fn try_from(value: &'a str) -> Result<Self, Self::Error> {
let (rest, _) = msi_model_start(value)?;
let parse_lattice_vec = lattice_vector(rest);
if let Ok(res) = parse_lattice_vec {
let (rest, lattice_vectors) = res;
let lattice_vector_flatten: Vec<f64> = lattice_vectors
.iter()
.flat_map(|slice| -> Vec<f64> { slice.to_vec() })
.collect();
let lattice_vector_matrix = na::Matrix3::from_vec(lattice_vector_flatten);
let lattice_vectors: LatticeVectors<MsiModel> =
LatticeVectors::new(lattice_vector_matrix);
let (rest, _) = skip_to_atoms(rest)?;
let (_, atoms) = many1(parse_atom)(rest)?;
Ok(LatticeModel::new(Some(lattice_vectors), atoms))
} else {
let (_, atoms) = many1(parse_atom)(rest)?;
Ok(LatticeModel::new(None, atoms))
}
}
}
fn msi_model_start(input: &str) -> IResult<&str, &str> {
alt((
preceded(take_until("(1 Model\r\n"), tag("(1 Model\r\n")),
preceded(take_until("(1 Model\n"), tag("(1 Model\n")),
))(input)
}
fn skip_to_atoms(input: &str) -> IResult<&str, &str> {
preceded(alt((take_until("\r\n"), take_until("\n"))), line_ending)(input)
}
fn parse_xyz(input: &str) -> IResult<&str, [f64; 3]> {
let (rest, res) = terminated(
tuple((
terminated(alt((float, decimal)), space0),
terminated(alt((float, decimal)), space0),
alt((float, decimal)),
)),
alt((tag("))\r\n"), tag("))\n"))),
)(input)?;
let (x, y, z) = res;
Ok((
rest,
[
x.parse::<f64>().unwrap(),
y.parse::<f64>().unwrap(),
z.parse::<f64>().unwrap(),
],
))
}
fn lattice_vector(input: &str) -> IResult<&str, [[f64; 3]; 3]> {
let (rest, _) = preceded(take_until("A D A3 ("), tag("A D A3 ("))(input)?;
let (rest, vector_a) = parse_xyz(rest)?;
let (rest, _) = preceded(take_until("A D B3 ("), tag("A D B3 ("))(rest)?;
let (rest, vector_b) = parse_xyz(rest)?;
let (rest, _) = preceded(take_until("A D C3 ("), tag("A D C3 ("))(rest)?;
let (rest, vector_c) = parse_xyz(rest)?;
Ok((rest, [vector_a, vector_b, vector_c]))
}
fn parse_atom<'b, 'a: 'b>(input: &'a str) -> IResult<&'a str, Atom<MsiModel>> {
let (rest, _) = tuple((
tuple((space1, tag("("))),
decimal,
tag(" Atom"),
line_ending,
))(input)?;
let quoted_ending_block = |input: &'a str| -> IResult<&'a str, &'b str> {
recognize(tuple((tag("\")"), line_ending)))(input)
};
let ending_block = |input: &'a str| -> IResult<&'a str, &'b str> {
recognize(tuple((tag(")"), line_ending)))(input)
};
let (rest, element_line) = delimited(
tuple((space1, tag("(A C ACL \""))),
separated_pair(decimal, char(' '), alpha1), quoted_ending_block,
)(rest)?;
let (element_id, element_symbol) = element_line;
let (rest, xyz) = alt((
preceded(
tuple((
tuple((space1, tag("(A C Label \""))),
alpha1,
quoted_ending_block,
tuple((space1, tag("(A D XYZ ("))),
)),
parse_xyz,
),
preceded(tuple((space1, tag("(A D XYZ ("))), parse_xyz),
))(rest)?;
let (rest, atom_id) = preceded(tuple((space1, tag("(A I Id "))), decimal)(rest)?;
let (rest, _) = tuple((ending_block, space1, ending_block))(rest)?;
let element_id = element_id.parse::<u32>().unwrap();
let atom_id = atom_id.parse::<u32>().unwrap();
let xyz = Point3::from_slice(&xyz);
Ok((
rest,
Atom::<MsiModel>::new(element_symbol.to_string(), element_id, xyz, atom_id),
))
}
#[cfg(test)]
#[test]
fn test_msi() {
use std::fs::{read_to_string, write};
use crate::model_type::{cell::CellModel, ModelInfo};
#[derive(Debug)]
struct GDYLattice<T: ModelInfo + Clone> {
lattice: LatticeModel<T>,
name: String,
}
impl<T: ModelInfo + Clone> GDYLattice<T> {
fn lattice(&self) -> &LatticeModel<T> {
&self.lattice
}
}
let test_lat = read_to_string("SAC_GDY_V.msi").unwrap();
let lat = LatticeModel::<MsiModel>::try_from(test_lat.as_str()).unwrap();
let cell: LatticeModel<CellModel> = LatticeModel::from(lat.clone());
println!("{:?}", lat);
write("SAC_GDY_V.cell", cell.cell_export()).unwrap();
}