Enum WaterScheme 

pub enum WaterScheme {
    Tip3p,
    Tip3pFb,
    Spc,
    SpcE,
    Opc3,
}

Water charge scheme.

Variants

Tip3p

TIP3P.

Tip3pFb

TIP3P-FB.

Spc

SPC.

SpcE

SPC/E.

Opc3

OPC3.

Implementations

impl WaterScheme

pub const fn all() -> &'static [WaterScheme]

Returns all available schemes.

pub fn charges(self) -> Option<WaterCharges>

Returns the partial charges for a water molecule.

Returns

Option<crate::WaterCharges> - Partial charges if found, otherwise None.

Trait Implementations

impl Clone for WaterScheme

fn clone(&self) -> WaterScheme

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for WaterScheme

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

Formats the value using the given formatter.

impl Default for WaterScheme

fn default() -> WaterScheme

Returns the “default value” for a type.

impl Hash for WaterScheme

fn hash<__H>(&self, state: &mut __H)

where __H: Hasher,

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl PartialEq for WaterScheme

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

Tests for self and other values to be equal, and is used by ==.

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

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Copy for WaterScheme

impl Eq for WaterScheme

impl StructuralPartialEq for WaterScheme