Struct OrderMap 

pub struct OrderMap { /* private fields */ }

Parameters for constructing ordermaps.

Implementations

impl OrderMap

pub fn output_directory(&self) -> &Option<String>

Directory where the output files containing the individual ordermaps will be saved.

impl OrderMap

pub fn min_samples(&self) -> usize

Minimum number of samples required in a grid tile to calculate the order parameter. The default value is 1.

pub fn dim(&self) -> [GridSpan; 2]

Span of the grid along the axes. The first span corresponds to the x-axis (if the map is in the xy or xz plane) or the z-axis (if the map is in the yz plane). The second span corresponds to the y-axis (if the map is in the xy or yz plane) or the z-axis (if the map is in the xz plane). If not specified, the span is derived from the simulation box size of the input structure.

pub fn bin_size(&self) -> [f32; 2]

Size of the grid bin along the axes. The first bin dimension corresponds to the x-axis (if the map is in the xy or xz plane) or the z-axis (if the map is in the yz plane). The second bin dimension corresponds to the y-axis (if the map is in the xy or yz plane) or the z-axis (if the map is in the xz plane). The default value is 0.1 x 0.1 nm if not specified.

pub fn plane(&self) -> Option<Plane>

Plane in which the ordermaps should be constructed. If not specified, the plane is assumed to be perpendicular to the membrane normal.

impl OrderMap

pub fn builder() -> OrderMapBuilder

Start providing ordermap parameters.

Trait Implementations

impl Clone for OrderMap

fn clone(&self) -> OrderMap

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for OrderMap

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

Formats the value using the given formatter.

impl Default for OrderMap

fn default() -> Self

Set the default parameters for the ordermaps calculation. Warning: this sets NO output directory for the ordermaps, i.e. ordermaps will not be written out and will only be available using public API.

impl<'de> Deserialize<'de> for OrderMap

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for OrderMap

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

where __S: Serializer,

Serialize this value into the given Serde serializer.