Enum ProteinScheme 

pub enum ProteinScheme {
    AmberFFSB,
    AmberFF03,
    Charmm,
}

Protein charge scheme.

Variants

AmberFFSB

AMBER ffSB (AMBER ff99SB, ff14SB, ff19SB).

AmberFF03

AMBER ff03.

Charmm

CHARMM (CHARMM22, CHARMM27, CHARMM22/CMAP, CHARMM36, CHARMM36m).

Implementations

impl ProteinScheme

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

Returns all available schemes.

pub fn charge(self, pos: Position, residue: &str, atom: &str) -> Option<f32>

Returns the partial charge for an atom in a protein residue.

Arguments

• pos - Position of the residue in the chain.
• residue - Residue name (e.g., “ALA”, “ARG”).
• atom - Atom name (e.g., “CA”, “HB1”).

Returns

Option<f32> - Partial charge if found, otherwise None.

Trait Implementations

impl Clone for ProteinScheme

fn clone(&self) -> ProteinScheme

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ProteinScheme

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

Formats the value using the given formatter.

impl Default for ProteinScheme

fn default() -> ProteinScheme

Returns the “default value” for a type.

impl Hash for ProteinScheme

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 ProteinScheme

fn eq(&self, other: &ProteinScheme) -> 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 ProteinScheme

impl Eq for ProteinScheme

impl StructuralPartialEq for ProteinScheme