castep-cell-io 0.2.14

A crate helping to parse, edit and save `castep` input file format `.cell`
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130

use winnow::{ascii::Caseless, combinator::alt, PResult, Parser};

use crate::{
    cell_document::{
        units::ParsableUnit, LatticeABC, LatticeCart, LatticeParam, LatticeParamBlock,
    },
    keywords::{DocumentSections, LatticeBlockType},
    parsing::{helpers::block::get_block_data, CellParseError},
    LengthUnit,
};

fn assign_lattice_cart<'s>(input: &mut &'s str) -> PResult<DocumentSections<'s>> {
    Caseless("lattice_cart")
        .map(|_| DocumentSections::CellLatticeVectors(LatticeBlockType::LATTICE_CART))
        .parse_next(input)
}

fn assign_lattice_abc<'s>(input: &mut &'s str) -> PResult<DocumentSections<'s>> {
    Caseless("lattice_abc")
        .map(|_| DocumentSections::CellLatticeVectors(LatticeBlockType::LATTICE_ABC))
        .parse_next(input)
}

pub fn assign_lattice_type<'s>(input: &mut &'s str) -> PResult<DocumentSections<'s>> {
    alt((assign_lattice_abc, assign_lattice_cart)).parse_next(input)
}

/// This should be receiving the output of `get_block_data()`
fn parse_lattice_cart(data_input: &str) -> Result<LatticeParamBlock, CellParseError> {
    let mut lines = data_input.split_whitespace().peekable();
    let length_unit = lines
        .peek()
        .and_then(|s| LengthUnit::parse_from_str(s).ok());
    let values: Vec<f64> = if length_unit.is_some() {
        lines
            .skip(1)
            .filter_map(|s| s.parse::<f64>().ok())
            .collect()
    } else {
        lines
            .filter_map(|s| s.parse::<f64>().ok()) // Automatically ignores the commented out blank lines
            .collect()
    };
    let array: [f64; 9] = values.try_into().map_err(|_| CellParseError::Invalid)?;
    let a: [f64; 3] = array[0..3].try_into().unwrap();
    let b: [f64; 3] = array[3..6].try_into().unwrap();
    let c: [f64; 3] = array[6..9].try_into().unwrap();
    let lattice_cart = LatticeCart::new(a, b, c);
    let unit = length_unit.unwrap_or_default();
    Ok(LatticeParamBlock::new(
        unit,
        LatticeParam::LatticeCart(lattice_cart),
    ))
}

/// This should be receiving the output of `get_block_data()`
fn parse_lattice_abc(data_input: &str) -> Result<LatticeParamBlock, CellParseError> {
    let mut lines = data_input.split_whitespace().peekable();
    let length_unit = lines
        .peek()
        .and_then(|s| LengthUnit::parse_from_str(s).ok());
    let values: Vec<f64> = if length_unit.is_some() {
        lines
            .skip(1)
            .filter_map(|s| s.parse::<f64>().ok())
            .collect()
    } else {
        lines
            .filter_map(|s| s.parse::<f64>().ok()) // Automatically ignores the commented out blank lines
            .collect()
    };
    let values: [f64; 6] = values.try_into().map_err(|_| CellParseError::Invalid)?;
    let [a, b, c, alpha, beta, gamma] = values;
    let lattice_abc = LatticeABC::new(a, b, c, alpha, beta, gamma);
    let unit = length_unit.unwrap_or_default();
    Ok(LatticeParamBlock::new(
        unit,
        LatticeParam::LatticeABC(lattice_abc),
    ))
}

pub fn parse_lattice_param(
    input: &mut &str,
    lat_type: LatticeBlockType,
) -> Result<LatticeParamBlock, CellParseError> {
    let data_input = get_block_data(input).map_err(|_| CellParseError::Invalid)?;
    match lat_type {
        LatticeBlockType::LATTICE_CART => parse_lattice_cart(&data_input),
        LatticeBlockType::LATTICE_ABC => parse_lattice_abc(&data_input),
    }
}

#[cfg(test)]
mod test {
    use crate::{
        keywords::{DocumentSections, LatticeBlockType},
        parsing::helpers::{block::get_block_data, current_sections},
    };

    use super::parse_lattice_cart;

    #[test]
    fn keywords_lattice() {
        let mut input_1 = "%BLOCK LATTICE_CART
   18.931530020488704480   -0.000000000000003553    0.000000000000000000 #a
   -9.465765010246645517   16.395185930251127360    0.000000000000000000 #b
    0.000000000000000000    0.000000000000000000    9.999213039981000861 #c
%ENDBLOCK LATTICE_CART
";
        let section = current_sections(&mut input_1).unwrap();
        if let DocumentSections::CellLatticeVectors(LatticeBlockType::LATTICE_CART) = section {
            let data = get_block_data(&mut input_1).unwrap();
            let lattice_cart = parse_lattice_cart(&data);
            println!("{:#?}", lattice_cart);
        }
        let mut input_2 = "%BLOCK LATTICE_CART
   bohr
   18.931530020488704480   -0.000000000000003553    0.000000000000000000 #a
   -9.465765010246645517   16.395185930251127360    0.000000000000000000 #b
    0.000000000000000000    0.000000000000000000    9.999213039981000861 #c
%ENDBLOCK LATTICE_CART
";
        let section = current_sections(&mut input_2).unwrap();
        if let DocumentSections::CellLatticeVectors(LatticeBlockType::LATTICE_CART) = section {
            let data = get_block_data(&mut input_2).unwrap();
            let lattice_cart = parse_lattice_cart(&data);
            println!("{:#?}", lattice_cart);
        }
    }
}