castep-cell-io 0.6.0

I/O library for CASTEP .cell and .param file formats
Documentation 
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use castep_cell_fmt::{Cell, CellValue, ToCell, ToCellValue};
use castep_cell_fmt::parse::{FromCellValue, FromKeyValue};
use castep_cell_fmt::{CResult, Error};
use castep_cell_fmt::query::value_as_str;

/// Determines the ensemble used for a molecular dynamics calculation.
///
/// Keyword type: String
///
/// Default: MdEnsemble::Nve
///
/// Example:
/// MD_ENSEMBLE : NVT
#[derive(Debug, Clone, Copy, Hash, PartialEq, Eq)]
#[derive(Default)]
pub enum MdEnsemble {
    /// Canonical ensemble (constant number of particles, volume, temperature)
    Nvt,
    /// Microcanonical ensemble (constant number of particles, volume, energy)
    #[default]
    Nve,
    /// Isothermal-isobaric ensemble (constant number of particles, pressure, temperature)
    Npt,
    /// Isenthalpic-isobaric ensemble (constant number of particles, pressure, enthalpy)
    Nph,
}


impl FromCellValue for MdEnsemble {
    fn from_cell_value(value: &CellValue<'_>) -> CResult<Self> {
        match value_as_str(value)?.to_ascii_lowercase().as_str() {
            "nvt" => Ok(Self::Nvt),
            "nve" => Ok(Self::Nve),
            "npt" => Ok(Self::Npt),
            "nph" => Ok(Self::Nph),
            other => Err(Error::Message(format!("unknown MdEnsemble: {other}"))),
        }
    }
}

impl FromKeyValue for MdEnsemble {
    const KEY_NAME: &'static str = "MD_ENSEMBLE";

    fn from_cell_value_kv(value: &CellValue<'_>) -> CResult<Self> {
        Self::from_cell_value(value)
    }
}

impl ToCell for MdEnsemble {
    fn to_cell(&self) -> Cell<'_> {
        Cell::KeyValue("MD_ENSEMBLE", self.to_cell_value())
    }
}

impl ToCellValue for MdEnsemble {
    fn to_cell_value(&self) -> CellValue<'_> {
        CellValue::String(
            match self {
                MdEnsemble::Nvt => "NVT",
                MdEnsemble::Nve => "NVE",
                MdEnsemble::Npt => "NPT",
                MdEnsemble::Nph => "NPH",
            }
            .to_string(),
        )
    }
}

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

    #[test]
    fn test_case_insensitive() {
        assert_eq!(MdEnsemble::from_cell_value(&CellValue::Str("nvt")).unwrap(), MdEnsemble::Nvt);
        assert_eq!(MdEnsemble::from_cell_value(&CellValue::Str("NVT")).unwrap(), MdEnsemble::Nvt);
        assert_eq!(MdEnsemble::from_cell_value(&CellValue::Str("nve")).unwrap(), MdEnsemble::Nve);
    }

    #[test]
    fn test_all_variants() {
        assert_eq!(MdEnsemble::from_cell_value(&CellValue::Str("npt")).unwrap(), MdEnsemble::Npt);
        assert_eq!(MdEnsemble::from_cell_value(&CellValue::Str("nph")).unwrap(), MdEnsemble::Nph);
    }

    #[test]
    fn test_invalid() {
        assert!(MdEnsemble::from_cell_value(&CellValue::Str("invalid")).is_err());
    }

    #[test]
    fn test_key_name() {
        assert_eq!(MdEnsemble::KEY_NAME, "MD_ENSEMBLE");
    }
}