Struct OutputControl 

pub struct OutputControl {
    pub nstxout: Option<u32>,
    pub nstvout: Option<u32>,
    pub nstfout: Option<u32>,
    pub nstlog: Option<u32>,
    pub nstcalcenergy: Option<u32>,
    pub nstenergy: Option<u32>,
    pub nstxout_compressed: Option<u32>,
    pub compressed_x_precision: u32,
}

Fields

nstxout: Option<u32>

Write full-precision coordinates to .trr every N steps (0 = never).

nstvout: Option<u32>

Write velocities to .trr every N steps (0 = never).

nstfout: Option<u32>

Number of steps that elapse between writing forces to the output trajectory file

nstlog: Option<u32>

Write to .log every N steps.

nstcalcenergy: Option<u32>

Calculate energies to .edr every N steps.

nstenergy: Option<u32>

Write energies to .edr every N steps.

nstxout_compressed: Option<u32>

Write compressed coordinates to .xtc.rs every N steps (0 = never).

compressed_x_precision: u32

precision with which to write to the compressed trajectory file

Implementations

impl OutputControl

pub fn make_inp(&self) -> String

Trait Implementations

impl Clone for OutputControl

fn clone(&self) -> OutputControl

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for OutputControl

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

Formats the value using the given formatter.

impl Default for OutputControl

fn default() -> Self

Returns the “default value” for a type.

impl PartialEq for OutputControl

fn eq(&self, other: &OutputControl) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for OutputControl