readcon-core 0.13.1

//=============================================================================
// The Public API - A clean iterator for users of our library
//=============================================================================

use crate::parser::{parse_declared_sections, parse_single_frame};
use crate::{error, types};
use std::iter::Peekable;
use std::path::Path;

/// An iterator that lazily parses simulation frames from a `.con` or `.convel`
/// file's contents.
///
/// This struct wraps an iterator over the lines of a string and, upon each iteration,
/// attempts to parse a complete `ConFrame`. Velocity sections are detected
/// automatically: if a blank line follows the coordinate blocks, the velocity
/// data is parsed into the atoms.
///
/// The iterator yields items of type `Result<ConFrame, ParseError>`, allowing for
/// robust error handling for each frame.
pub struct ConFrameIterator<'a> {
    lines: Peekable<std::str::Lines<'a>>,
    /// Raw bytes of the source string, alongside a cursor. Used by
    /// [`Self::forward_fast`] to skip frames via direct memchr-bulk
    /// `\n` lookup instead of advancing the line iterator one call at
    /// a time. The cursor is only nudged forward from `forward_fast`;
    /// callers that mix `next()` / `forward()` with `forward_fast`
    /// will see the cursor reset to whatever the line iterator's
    /// current view of the slice is.
    bytes: &'a [u8],
    cursor: usize,
}

impl<'a> ConFrameIterator<'a> {
    /// Creates a new `ConFrameIterator` from a string slice of the entire file.
    ///
    /// # Arguments
    ///
    /// * `file_contents` - A string slice containing the text of one or more `.con` frames.
    pub fn new(file_contents: &'a str) -> Self {
        ConFrameIterator {
            lines: file_contents.lines().peekable(),
            bytes: file_contents.as_bytes(),
            cursor: 0,
        }
    }

    /// Bulk-skips `n` lines starting at `self.cursor` using memchr to
    /// find each `\n`. Returns `Ok(())` when `n` lines were consumed,
    /// `Err(IncompleteFrame)` when the byte slice ran out first.
    ///
    /// Used by [`Self::forward_fast`] to avoid the per-line iterator
    /// overhead of `Peekable<Lines>::next()` on workloads that only
    /// want to skip past the current frame.
    fn advance_lines(&mut self, n: usize) -> Result<(), error::ParseError> {
        for _ in 0..n {
            let rest = &self.bytes[self.cursor..];
            match memchr::memchr(b'\n', rest) {
                Some(pos) => self.cursor += pos + 1,
                None => {
                    if rest.is_empty() {
                        return Err(error::ParseError::IncompleteFrame);
                    }
                    self.cursor = self.bytes.len();
                    return Err(error::ParseError::IncompleteFrame);
                }
            }
        }
        Ok(())
    }

    /// Returns the bytes of the current line at `self.cursor` (without
    /// the trailing `\n`) as a `&str`, advancing the cursor past the
    /// newline.
    fn read_line_str(&mut self) -> Option<&'a str> {
        let rest = &self.bytes[self.cursor..];
        if rest.is_empty() {
            return None;
        }
        let (line_bytes, advance) = match memchr::memchr(b'\n', rest) {
            Some(pos) => (&rest[..pos], pos + 1),
            None => (rest, rest.len()),
        };
        // Strip optional trailing \r for Windows line endings.
        let trimmed = if line_bytes.last() == Some(&b'\r') {
            &line_bytes[..line_bytes.len() - 1]
        } else {
            line_bytes
        };
        // SAFETY: source was a `&str` so any UTF-8 prefix terminated by
        // an ASCII byte (`\n`, `\r`) remains valid UTF-8.
        let line = unsafe { std::str::from_utf8_unchecked(trimmed) };
        self.cursor += advance;
        Some(line)
    }

    /// memchr-backed equivalent of [`Self::forward`]. Skips the next
    /// frame without fully parsing its atom data, walking the
    /// underlying byte slice with `memchr` directly instead of the
    /// peekable line iterator. The two methods are not interleavable:
    /// once the caller starts using `forward_fast`, switching to
    /// `next()` or `forward()` resets to the line iterator's view and
    /// loses any progress the cursor made.
    pub fn forward_fast(&mut self) -> Option<Result<(), error::ParseError>> {
        if self.cursor >= self.bytes.len() {
            return None;
        }
        // Lines 1..=6 of the header are skipped wholesale.
        if let Err(e) = self.advance_lines(6) {
            return Some(Err(e));
        }
        // Line 7: natm_types.
        let natm_types: usize = match self.read_line_str() {
            Some(line) => match crate::parser::parse_line_of_n::<usize>(line, 1) {
                Ok(v) => v[0],
                Err(e) => return Some(Err(e)),
            },
            None => return Some(Err(error::ParseError::IncompleteHeader)),
        };
        // Line 8: natms_per_type.
        let natms_per_type: Vec<usize> = match self.read_line_str() {
            Some(line) => match crate::parser::parse_line_of_n(line, natm_types) {
                Ok(v) => v,
                Err(e) => return Some(Err(e)),
            },
            None => return Some(Err(error::ParseError::IncompleteHeader)),
        };
        // Line 9: masses_per_type, consumed.
        if let Err(e) = self.advance_lines(1) {
            return Some(Err(e));
        }
        let total_atoms: usize = natms_per_type.iter().sum();
        let coord_block_lines = total_atoms + natm_types * 2;
        if let Err(e) = self.advance_lines(coord_block_lines) {
            return Some(Err(e));
        }
        // Optional sections: blank line + same-shape block, repeated.
        loop {
            let rest = &self.bytes[self.cursor..];
            // Peek the next line without advancing the cursor.
            let next_eol = memchr::memchr(b'\n', rest);
            let line = match next_eol {
                Some(pos) => &rest[..pos],
                None => rest,
            };
            let is_blank = line
                .iter()
                .all(|b| matches!(b, b' ' | b'\t' | b'\r'));
            if !is_blank || line.is_empty() && self.cursor >= self.bytes.len() {
                break;
            }
            if !is_blank {
                break;
            }
            // Consume the blank separator and the section block.
            self.cursor += next_eol.map(|p| p + 1).unwrap_or(rest.len());
            if let Err(e) = self.advance_lines(coord_block_lines) {
                return Some(Err(e));
            }
        }
        Some(Ok(()))
    }

    /// Skips the next frame without fully parsing its atomic data.
    ///
    /// This is more efficient than `next()` if you only need to advance the
    /// iterator. It reads the frame's header to determine how many lines to skip,
    /// including any velocity section if present.
    ///
    /// # Returns
    ///
    /// * `Some(Ok(()))` on a successful skip.
    /// * `Some(Err(ParseError::...))` if there's an error parsing the header.
    /// * `None` if the iterator is already at the end.
    pub fn forward(&mut self) -> Option<Result<(), error::ParseError>> {
        // Skip frame by parsing only required header fields to avoid full parsing overhead
        self.lines.peek()?;

        // Manually consume the first 6 lines of the header, which we don't need for skipping.
        for _ in 0..6 {
            if self.lines.next().is_none() {
                return Some(Err(error::ParseError::IncompleteHeader));
            }
        }

        // Line 7: natm_types. We need to parse this.
        let natm_types: usize = match self.lines.next() {
            Some(line) => match crate::parser::parse_line_of_n::<usize>(line, 1) {
                Ok(v) => v[0],
                Err(e) => return Some(Err(e)),
            },
            None => return Some(Err(error::ParseError::IncompleteHeader)),
        };

        // Line 8: natms_per_type. We need this to sum the total number of atoms.
        let natms_per_type: Vec<usize> = match self.lines.next() {
            Some(line) => match crate::parser::parse_line_of_n(line, natm_types) {
                Ok(v) => v,
                Err(e) => return Some(Err(e)),
            },
            None => return Some(Err(error::ParseError::IncompleteHeader)),
        };

        // Line 9: masses_per_type. We just need to consume this line.
        if self.lines.next().is_none() {
            return Some(Err(error::ParseError::IncompleteHeader));
        }

        // Calculate how many more lines to skip for coordinate blocks.
        let total_atoms: usize = natms_per_type.iter().sum();
        // For each atom type, there is a symbol line and a "Coordinates..." line.
        let non_atom_lines = natm_types * 2;
        let lines_to_skip = total_atoms + non_atom_lines;

        // Advance the iterator by skipping the coordinate block lines.
        for _ in 0..lines_to_skip {
            if self.lines.next().is_none() {
                // The file ended before the header's promise was fulfilled.
                return Some(Err(error::ParseError::IncompleteFrame));
            }
        }

        // Skip additional sections (velocities, forces).
        // Each section has: blank separator + same structure as coordinate blocks.
        // We don't have access to the parsed sections list here (we only parsed
        // the header minimally), so we detect sections by peeking for blank separators.
        loop {
            match self.lines.peek() {
                Some(line) if line.trim().is_empty() => {
                    self.lines.next(); // consume blank separator
                    let section_lines = total_atoms + non_atom_lines;
                    for _ in 0..section_lines {
                        if self.lines.next().is_none() {
                            return Some(Err(error::ParseError::IncompleteFrame));
                        }
                    }
                }
                _ => break,
            }
        }

        Some(Ok(()))
    }
}

impl<'a> Iterator for ConFrameIterator<'a> {
    /// The type of item yielded by the iterator.
    ///
    /// Each item is a `Result` that contains a successfully parsed `ConFrame` or a
    /// `ParseError` if the frame's data is malformed.
    type Item = Result<types::ConFrame, error::ParseError>;

    /// Advances the iterator and attempts to parse the next frame.
    ///
    /// This method will return `None` only when there are no more lines to consume.
    /// If there are lines but they do not form a complete frame, it will return
    /// `Some(Err(ParseError::...))`.
    fn next(&mut self) -> Option<Self::Item> {
        // If there are no more lines at all, the iterator is exhausted.
        self.lines.peek()?;
        // Otherwise, attempt to parse the next frame from the available lines.
        let mut frame = match parse_single_frame(&mut self.lines) {
            Ok(f) => f,
            Err(e) => return Some(Err(e)),
        };
        // Parse declared sections (velocities, forces) or fall back to legacy velocity detection
        match parse_declared_sections(&mut self.lines, &mut frame.header, &mut frame.atom_data) {
            Ok(_) => {}
            Err(e) => return Some(Err(e)),
        }
        Some(Ok(frame))
    }
}

/// Reads all frames from a file.
///
/// For files smaller than 64 KiB, uses a simple `read_to_string` to avoid
/// the fixed overhead of mmap (VMA creation, page fault, munmap). For larger
/// trajectory files, uses memory-mapped I/O to let the OS page cache handle
/// the data.
pub fn read_all_frames(path: &Path) -> Result<Vec<types::ConFrame>, Box<dyn std::error::Error>> {
    let contents = crate::compression::read_file_contents(path)?;
    let text = contents.as_str()?;
    let iter = ConFrameIterator::new(text);
    let frames: Result<Vec<_>, _> = iter.collect();
    Ok(frames?)
}

/// Reads only the first frame from a file.
///
/// More efficient than `read_all_frames` for single-frame access because it
/// stops parsing after the first frame rather than collecting all of them.
pub fn read_first_frame(path: &Path) -> Result<types::ConFrame, Box<dyn std::error::Error>> {
    let contents = crate::compression::read_file_contents(path)?;
    let text = contents.as_str()?;
    let mut iter = ConFrameIterator::new(text);
    match iter.next() {
        Some(Ok(frame)) => Ok(frame),
        Some(Err(e)) => Err(Box::new(e)),
        None => Err("No frames found in file".into()),
    }
}

/// Parses frames in parallel using rayon, splitting on frame boundaries.
///
/// Phase 1: sequential O(N) scan via memchr-backed
/// [`ConFrameIterator::forward_fast`] to find byte offsets of every
/// frame's start. The previous implementation built a `Vec<&str>` of
/// every line and called `lines[..i].iter().map(|l| l.len() +
/// 1).sum()` on every frame, which is O(N^2) in line count and
/// dominated runtime on multi-frame trajectories.
///
/// Phase 2: parallel parse of each frame slice using rayon.
///
/// Requires the `parallel` feature.
#[cfg(feature = "parallel")]
pub fn parse_frames_parallel(
    file_contents: &str,
) -> Vec<Result<types::ConFrame, error::ParseError>> {
    use rayon::prelude::*;

    // Phase 1: walk the file once with forward_fast and snapshot the
    // cursor before each frame.
    let mut boundaries: Vec<usize> = Vec::new();
    let mut scanner = ConFrameIterator::new(file_contents);
    loop {
        let start = scanner.cursor;
        if start >= scanner.bytes.len() {
            break;
        }
        boundaries.push(start);
        match scanner.forward_fast() {
            Some(Ok(())) => {}
            Some(Err(_)) | None => break,
        }
    }

    // Phase 2: parallel parse each frame chunk
    let num_frames = boundaries.len();
    (0..num_frames)
        .into_par_iter()
        .map(|i| {
            let start = boundaries[i];
            let end = if i + 1 < num_frames {
                boundaries[i + 1]
            } else {
                file_contents.len()
            };
            let chunk = &file_contents[start..end];
            let mut iter = ConFrameIterator::new(chunk);
            match iter.next() {
                Some(result) => result,
                None => Err(error::ParseError::IncompleteFrame),
            }
        })
        .collect()
}