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TrajectoryMetadata

oxiphysics_io::xtc_dcd

Struct TrajectoryMetadata 

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pub struct TrajectoryMetadata {
    pub n_frames: usize,
    pub n_atoms: usize,
    pub first_time: f32,
    pub last_time: f32,
    pub first_step: i32,
    pub last_step: i32,
}
Expand description

Trajectory metadata extracted from an XTC byte stream.

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§n_frames: usize

Number of frames.

§n_atoms: usize

Number of atoms (from first frame).

§first_time: f32

Time of first frame (ps).

§last_time: f32

Time of last frame (ps).

§first_step: i32

Step of first frame.

§last_step: i32

Step of last frame.

Implementations§

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impl TrajectoryMetadata

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pub fn from_xtc_frames(frames: &[XtcFrame]) -> Option<Self>

Extract metadata from parsed XTC frames.

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pub fn duration(&self) -> f32

Duration of the trajectory in ps.

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pub fn avg_dt(&self) -> f32

Average time step between frames.

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