castep-cell-io 0.4.0

use castep_cell_fmt::{Cell, CellValue, ToCell, ToCellValue, FromCellValue, FromBlock, CResult, query::value_as_f64};

/// Represents a single point entry within the PHONON_KPOINT_PATH block.
///
/// Each entry contains three fractional q-vector coordinates relative to the reciprocal space lattice vectors.
/// Format: <x> <y> <z>
#[derive(Debug, Clone, Copy, PartialEq)]
pub struct PhononKpointPathEntry {
    /// Fractional q-vector coordinates [x, y, z].
    pub coord: [f64; 3],
}

impl FromCellValue for PhononKpointPathEntry {
    fn from_cell_value(value: &CellValue<'_>) -> CResult<Self> {
        match value {
            CellValue::Array(arr) if arr.len() == 3 => {
                let coord = [
                    value_as_f64(&arr[0])?,
                    value_as_f64(&arr[1])?,
                    value_as_f64(&arr[2])?,
                ];
                Ok(PhononKpointPathEntry { coord })
            }
            _ => Err(castep_cell_fmt::Error::Message(
                "PhononKpointPathEntry must be an array of 3 floats".into(),
            )),
        }
    }
}

impl ToCellValue for PhononKpointPathEntry {
    /// Converts the entry into a `CellValue::Array` representing one line of the block.
    fn to_cell_value(&self) -> CellValue<'_> {
        CellValue::Array(
            self.coord
                .into_iter()
                .map(CellValue::Float)
                .collect(),
        )
    }
}

/// Represents the PHONON_KPOINT_PATH block.
///
/// Contains a list of q-vectors that define a path through reciprocal space for phonon calculations.
/// Format:
/// %BLOCK PHONON_KPOINT_PATH
/// R1i R1j R1k
/// R2i R2j R2k
/// ...
/// %ENDBLOCK PHONON_KPOINT_PATH
#[derive(Debug, Clone, PartialEq)]
pub struct PhononKpointPath {
    /// The list of q-vector entries.
    pub points: Vec<PhononKpointPathEntry>,
}

impl FromBlock for PhononKpointPath {
    const BLOCK_NAME: &'static str = "PHONON_KPOINT_PATH";

    fn from_block_rows(rows: &[CellValue<'_>]) -> CResult<Self> {
        let points = rows
            .iter()
            .map(PhononKpointPathEntry::from_cell_value)
            .collect::<CResult<Vec<_>>>()?;
        Ok(PhononKpointPath { points })
    }
}

impl ToCell for PhononKpointPath {
    /// Converts the block into the intermediate `Cell` representation for serialization.
    fn to_cell(&self) -> Cell<'_> {
        Cell::Block(
            "PHONON_KPOINT_PATH",
            self.points
                .iter()
                .map(|entry| entry.to_cell_value())
                .collect::<Vec<CellValue>>(),
        )
    }
}

#[cfg(test)]
mod tests {
    use super::*;

    #[test]
    fn test_phonon_kpoint_path_entry_from_cell_value() {
        let val = CellValue::Array(vec![
            CellValue::Float(0.3333333333),
            CellValue::Float(0.3750000000),
            CellValue::Float(0.3333333333),
        ]);
        let entry = PhononKpointPathEntry::from_cell_value(&val).unwrap();
        assert_eq!(entry.coord[0], 0.3333333333);
        assert_eq!(entry.coord[1], 0.3750000000);
        assert_eq!(entry.coord[2], 0.3333333333);
    }

    #[test]
    fn test_phonon_kpoint_path_entry_insufficient_elements() {
        let val = CellValue::Array(vec![
            CellValue::Float(0.5),
            CellValue::Float(0.25),
        ]);
        assert!(PhononKpointPathEntry::from_cell_value(&val).is_err());
    }

    #[test]
    fn test_phonon_kpoint_path_entry_too_many_elements() {
        let val = CellValue::Array(vec![
            CellValue::Float(0.5),
            CellValue::Float(0.25),
            CellValue::Float(0.0),
            CellValue::Float(1.0),
        ]);
        assert!(PhononKpointPathEntry::from_cell_value(&val).is_err());
    }

    #[test]
    fn test_phonon_kpoint_path_entry_to_cell_value() {
        let entry = PhononKpointPathEntry {
            coord: [0.3333333333, 0.3750000000, 0.3333333333],
        };
        let val = entry.to_cell_value();
        match val {
            CellValue::Array(arr) => {
                assert_eq!(arr.len(), 3);
                assert_eq!(arr[0], CellValue::Float(0.3333333333));
            }
            _ => panic!("Expected Array"),
        }
    }

    #[test]
    fn test_phonon_kpoint_path_multiple_entries() {
        let rows = vec![
            CellValue::Array(vec![
                CellValue::Float(0.3333333333),
                CellValue::Float(0.3750000000),
                CellValue::Float(0.3333333333),
            ]),
            CellValue::Array(vec![
                CellValue::Float(0.3333333333),
                CellValue::Float(0.3750000000),
                CellValue::Float(0.0000000000),
            ]),
        ];
        let result = PhononKpointPath::from_block_rows(&rows).unwrap();
        assert_eq!(result.points.len(), 2);
    }

    #[test]
    fn test_phonon_kpoint_path_empty() {
        let result = PhononKpointPath::from_block_rows(&[]).unwrap();
        assert_eq!(result.points.len(), 0);
    }

    #[test]
    fn test_phonon_kpoint_path_block_name() {
        assert_eq!(PhononKpointPath::BLOCK_NAME, "PHONON_KPOINT_PATH");
    }

    #[test]
    fn test_phonon_kpoint_path_to_cell() {
        let path = PhononKpointPath {
            points: vec![PhononKpointPathEntry {
                coord: [0.3333333333, 0.3750000000, 0.3333333333],
            }],
        };
        let cell = path.to_cell();
        match cell {
            Cell::Block(name, values) => {
                assert_eq!(name, "PHONON_KPOINT_PATH");
                assert_eq!(values.len(), 1);
            }
            _ => panic!("Expected Block"),
        }
    }
}