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;

/// Specifies the verbosity of reporting of population analysis results.
///
/// Keyword type: String
///
/// Default: PopnWrite::Enhanced
///
/// Example:
/// POPN_WRITE : SUMMARY
#[derive(Debug, Default, Clone, Copy, Hash, PartialEq, Eq)]
pub enum PopnWrite {
    /// No output
    None,
    /// Summary only
    Minimal,
    /// Same as MINIMAL
    Summary,
    /// Summary and orbital-resolved PDOS components
    #[default]
    Enhanced,
    /// As ENHANCED and S and T matrices
    Verbose,
}

impl FromCellValue for PopnWrite {
    fn from_cell_value(value: &CellValue<'_>) -> CResult<Self> {
        match value_as_str(value)?.to_ascii_lowercase().as_str() {
            "none" => Ok(Self::None),
            "minimal" => Ok(Self::Minimal),
            "summary" => Ok(Self::Summary),
            "enhanced" => Ok(Self::Enhanced),
            "verbose" => Ok(Self::Verbose),
            other => Err(Error::Message(format!("unknown PopnWrite: {other}"))),
        }
    }
}

impl FromKeyValue for PopnWrite {
    const KEY_NAME: &'static str = "POPN_WRITE";

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

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

impl ToCellValue for PopnWrite {
    fn to_cell_value(&self) -> CellValue<'_> {
        CellValue::String(
            match self {
                PopnWrite::None => "NONE",
                PopnWrite::Minimal => "MINIMAL",
                PopnWrite::Summary => "SUMMARY",
                PopnWrite::Enhanced => "ENHANCED",
                PopnWrite::Verbose => "VERBOSE",
            }
            .to_string(),
        )
    }
}

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

    #[test]
    fn test_case_insensitive() {
        assert_eq!(PopnWrite::from_cell_value(&CellValue::Str("none")).unwrap(), PopnWrite::None);
        assert_eq!(PopnWrite::from_cell_value(&CellValue::Str("NONE")).unwrap(), PopnWrite::None);
    }

    #[test]
    fn test_all_variants() {
        assert_eq!(PopnWrite::from_cell_value(&CellValue::Str("minimal")).unwrap(), PopnWrite::Minimal);
        assert_eq!(PopnWrite::from_cell_value(&CellValue::Str("summary")).unwrap(), PopnWrite::Summary);
        assert_eq!(PopnWrite::from_cell_value(&CellValue::Str("enhanced")).unwrap(), PopnWrite::Enhanced);
        assert_eq!(PopnWrite::from_cell_value(&CellValue::Str("verbose")).unwrap(), PopnWrite::Verbose);
    }

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

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