Struct Rst7File 

pub struct Rst7File {
    pub title: String,
    pub time: Option<f64>,
    pub coordinates: Vec<f64>,
    pub velocities: Vec<f64>,
    pub box_dimensions: Option<[f64; 6]>,
}

AMBER restart / initial-coordinate file (rst7 / inpcrd).

ASCII format:

title
natom [time]
x1 y1 z1 x2 y2 z2 ...   (10 per line, 12.7 format)
[velocities – same format]
[box: a b c alpha beta gamma]

Fields

title: String

Title line.

time: Option<f64>

Simulation time (ps) from the header, if present.

coordinates: Vec<f64>

Cartesian coordinates (Å) in x,y,z order, length = 3 × NATOM.

velocities: Vec<f64>

Velocities (Å ps⁻¹) in x,y,z order, same length as coordinates.

box_dimensions: Option<[f64; 6]>

Periodic box dimensions: [a, b, c, alpha, beta, gamma].

Implementations

impl Rst7File

pub fn new() -> Self

Create an empty Rst7File.

pub fn natom(&self) -> usize

Return the number of atoms.

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

Write the restart file to any Write sink.

Coordinates are written in 12.7 fixed-point format, 6 values per line (= 2 atoms per line, matching the AMBER specification).

pub fn read<R: Read>(reader: R) -> Result<Self, AmberIoError>

Parse an AMBER restart file from any Read source.

Trait Implementations

impl Clone for Rst7File

fn clone(&self) -> Rst7File

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Rst7File

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

Formats the value using the given formatter.

impl Default for Rst7File

fn default() -> Rst7File

Returns the “default value” for a type.