Struct MdinFile 

pub struct MdinFile {
    pub title: String,
    pub cntrl: HashMap<String, String>,
    pub ewald: HashMap<String, String>,
}

AMBER MD input (mdin) file representation.

Stores key-value pairs from the &cntrl (and optionally &ewald, &pb, etc.) namelists as plain strings.

Fields

title: String

Title comment line.

cntrl: HashMap<String, String>

Parsed key/value entries from &cntrl.

ewald: HashMap<String, String>

Parsed key/value entries from &ewald (empty if absent).

Implementations

impl MdinFile

pub fn new() -> Self

Create an empty MdinFile.

pub fn cntrl_int(&self, key: &str, default: i64) -> i64

Look up a &cntrl integer parameter with a default fallback.

pub fn cntrl_float(&self, key: &str, default: f64) -> f64

Look up a &cntrl float parameter with a default fallback.

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

Write the mdin file to any Write sink.

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

Parse an AMBER mdin file.

Trait Implementations

impl Clone for MdinFile

fn clone(&self) -> MdinFile

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for MdinFile

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

Formats the value using the given formatter.

impl Default for MdinFile

fn default() -> MdinFile

Returns the “default value” for a type.