Struct GroFile 

pub struct GroFile {
    pub title: String,
    pub atoms: Vec<GroAtom>,
    pub box_vectors: [f64; 3],
}

Parsed representation of a GROMACS GRO file.

Fields

title: String

Title / comment line.

atoms: Vec<GroAtom>

Atom records.

box_vectors: [f64; 3]

Orthorhombic box vectors in nm.

Implementations

impl GroFile

pub fn read(reader: impl BufRead) -> Result<Self, String>

Parse a GRO file from any BufRead source.

pub fn write(&self, writer: impl Write) -> Result<(), String>

Serialize this GroFile to any Write sink.

pub fn from_xyz(positions: &[[f64; 3]], box_size: [f64; 3]) -> Self

Create a minimal GroFile from a slice of positions (nm).

All atoms get residue_name = "MOL", atom_name = "X", residue_id = 1.

pub fn positions_angstrom(&self) -> Vec<[f64; 3]>

Return all atom positions converted from nm to Angstrom (x10).

impl GroFile

pub fn from_str(data: &str) -> Result<Self, String>

Parse a GRO file from a string.

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

Serialize to a String.

Trait Implementations

impl Clone for GroFile

fn clone(&self) -> GroFile

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for GroFile

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

Formats the value using the given formatter.