Struct ChemfilesReadOpts 

pub struct ChemfilesReadOpts {
    pub start: usize,
    pub step: usize,
    pub stop: Option<usize>,
    pub format: Option<String>,
    pub topology: Option<PathBuf>,
    pub topology_format: Option<String>,
    pub guess_bonds: bool,
}

Options for a chemfiles trajectory read (read_step, topology file, stride).

Fields

start: usize

First step to keep (inclusive, 0-based). Maps to Trajectory::read_step.

step: usize

Stride between kept steps. Must be >= 1.

stop: Option<usize>

Exclusive end step. None means nsteps.

format: Option<String>

Force a chemfiles format name ("XYZ", "PDB", "GRO", …). Empty / None lets chemfiles guess from the path.

topology: Option<PathBuf>

Optional topology file (Trajectory::set_topology_file).

topology_format: Option<String>

Format for Self::topology (set_topology_with_format). Empty = guess.

guess_bonds: bool

Call chemfiles guess_bonds when the frame has no topology bonds.

Implementations

impl ChemfilesReadOpts

pub fn stride(&self) -> Result<usize, String>

Effective stride. Rejects step == 0.

Trait Implementations

impl Clone for ChemfilesReadOpts

fn clone(&self) -> ChemfilesReadOpts

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for ChemfilesReadOpts

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for ChemfilesReadOpts

fn default() -> Self

Returns the “default value” for a type.