Struct Header 

pub struct Header {
    pub version: String,
    pub num_atoms: u32,
    pub num_frames: u64,
    pub time_step: f64,
    pub pbc: [bool; 3],
    pub full_frame_interval: u32,
    pub simulation_metadata: SimulationMetadata,
    pub atom_metadata: AtomMetadata,
    pub compression_settings: CompressionSettings,
    pub frame_index_offset: u64,
    pub data_flags: u32,
}

File format header containing metadata about the trajectory

Fields

version: String

The TACO format version

num_atoms: u32

Number of atoms in the trajectory

num_frames: u64

Total number of frames in the trajectory

time_step: f64

Time step between frames in picoseconds

pbc: [bool; 3]

Periodic boundary conditions along [x, y, z]

full_frame_interval: u32

Interval between full (non-delta) frames

simulation_metadata: SimulationMetadata

Simulation metadata (temperature, ensemble, etc.)

atom_metadata: AtomMetadata

Atom-specific metadata (masses, names, elements, etc.)

compression_settings: CompressionSettings

Compression settings used for the trajectory

frame_index_offset: u64

Offset to the start of the frame index table (in bytes)

data_flags: u32

Flags indicating which data components are present Bit 0: Positions Bit 1: Velocities Bit 2: Forces Bit 3: Box dimensions Bits 4-31: Reserved for future use

Implementations

impl Header

pub fn new( num_atoms: u32, time_step: f64, simulation_metadata: SimulationMetadata, atom_metadata: AtomMetadata, compression_settings: CompressionSettings, ) -> Self

Create a new header with default values

pub fn write<W: Write>(&self, writer: &mut W) -> Result<()>

Write the header to a writer

pub fn read<R: Read>(reader: &mut R) -> Result<Self>

Read the header from a reader

Trait Implementations

impl Clone for Header

fn clone(&self) -> Header

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Header

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Header

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for Header

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.