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parse_energy_section

Function parse_energy_section 

Source
pub fn parse_energy_section<'a, I>(
    lines: &mut Peekable<I>,
    header: &FrameHeader,
    atom_data: &mut [AtomDatum],
) -> Result<bool, ParseError>
where I: Iterator<Item = &'a str>,
Expand description

Attempts to parse an energies section following coordinate (and optional velocity / force) blocks.

Energy sections mirror force sections but with one scalar per atom: blank separator, then per-component blocks of (symbol, “Energies of Component N”, and atom lines e fixed_flag atom_id). The two trailing identity columns are optional and used only for strict validation; in non-strict mode any whitespace after the energy is ignored.

Returns Ok(true) if energies were found and parsed, Ok(false) otherwise.