castep_cell_io/param/geometry_optimization/
geom_max_iter.rs

1use castep_cell_fmt::{Cell, CellValue, ToCell, ToCellValue};
2use castep_cell_fmt::parse::{FromCellValue, FromKeyValue};
3use castep_cell_fmt::{CResult, Error};
4use castep_cell_fmt::query::value_as_u32;
5use serde::{Deserialize, Serialize};
6
7/// Determines the maximum number of steps in a geometry optimization.
8///
9/// Keyword type: Integer
10///
11/// Default: 30
12///
13/// Example:
14/// GEOM_MAX_ITER : 25
15#[derive(Debug, Clone, Copy, PartialEq, Eq, Serialize, Deserialize)]
16#[serde(rename = "GEOM_MAX_ITER")]
17pub struct GeomMaxIter(pub u32);
18
19impl FromCellValue for GeomMaxIter {
20    fn from_cell_value(value: &CellValue<'_>) -> CResult<Self> {
21        Ok(Self(value_as_u32(value)?))
22    }
23}
24
25impl FromKeyValue for GeomMaxIter {
26    const KEY_NAME: &'static str = "GEOM_MAX_ITER";
27
28    fn from_cell_value_kv(value: &CellValue<'_>) -> CResult<Self> {
29        Self::from_cell_value(value)
30    }
31}
32
33impl Default for GeomMaxIter {
34    fn default() -> Self {
35        Self(30) // Default is 30
36    }
37}
38
39impl ToCell for GeomMaxIter {
40    fn to_cell(&self) -> Cell<'_> {
41        Cell::KeyValue("GEOM_MAX_ITER", CellValue::UInt(self.0))
42    }
43}
44
45impl ToCellValue for GeomMaxIter {
46    fn to_cell_value(&self) -> CellValue<'_> {
47        CellValue::UInt(self.0)
48    }
49}
50
51
52#[cfg(test)]
53mod tests {
54    use super::*;
55
56    #[test]
57    fn test_from_cell_value() {
58        let val = CellValue::UInt(25);
59        let result = GeomMaxIter::from_cell_value(&val).unwrap();
60        assert_eq!(result.0, 25);
61    }
62
63    #[test]
64    fn test_key_name() {
65        assert_eq!(GeomMaxIter::KEY_NAME, "GEOM_MAX_ITER");
66    }
67}
68
castep_cell_io/param/geometry_optimization/geom_max_iter.rs

castep_cell_io/param/geometry_optimization/
geom_max_iter.rs
