Amino acid class¶

template<> struct std::hash<mdk::AminoAcid>¶

#include <AminoAcid.hpp>

A std::hash instantiation for AminoAcid, allows us to use AminoAcid as keys in STL maps.

Public Functions

inline size_t operator()(mdk::AminoAcid const &aminoAcid) const¶

namespace mdk

Enums

enum AminoAcidIdx

An underlying amino acid index.

Values:

enumerator ALA

enumerator ARG

enumerator ASN

enumerator ASP

enumerator CYS

enumerator GLU

enumerator GLN

enumerator GLY

enumerator HIS

enumerator ILE

enumerator LEU

enumerator LYS

enumerator MET

enumerator PHE

enumerator PRO

enumerator SER

enumerator THR

enumerator TRP

enumerator TYR

enumerator VAL

struct AAAtomInfo

#include <AminoAcid.hpp>

Info pertaining to a single atom type in an amino acid (for example SG in cysteine).

Public Members

double radius

bool inBackbone = false

struct AminoAcidInfo

#include <AminoAcid.hpp>

Info pertaining to an amino acid type.

Public Members

double mass

std::unordered_set<std::string> heavyAtoms: A set of names of the heavy atoms for the amino acid.

std::unordered_map<std::string, AAAtomInfo> atomInfo: A map from the heavy atom names to the atom info structures.

class AminoAcid

#include <AminoAcid.hpp>

An object representing an amino acid type, along with a number of facilities, conversion from/to other types, general static data etc.

Public Functions

AminoAcid() = default

inline explicit constexpr AminoAcid(AminoAcidIdx type)

explicit operator AminoAcidIdx const&() const

inline constexpr AminoAcid(int8_t x)

operator int8_t() const

explicit AminoAcid(char code)

explicit operator char const&() const

explicit AminoAcid(std::string const &name)

explicit operator std::string() const

bool operator==(AminoAcid const &other) const

bool operator!=(AminoAcid const &other) const

bool operator<(AminoAcid const &other) const

bool operator<=(AminoAcid const &other) const

bool operator>(AminoAcid const &other) const

bool operator>=(AminoAcid const &other) const

AminoAcidInfo const &info() const

Public Static Functions

static std::vector<AminoAcid> aminoAcids()

static std::vector<AminoAcidIdx> types()

static std::string codes()

static bool isProper(std::string const &name)

Check whether a string corresponds to an amino acid proper name.

Parameters: name – Text to check.
Returns: true if name corresponds to an amino acid, false otherwise.

static std::vector<std::string> names()

Public Static Attributes

static constexpr const int N = 20

Private Members

AminoAcidIdx type

Friends

friend struct std::hash< AminoAcid >

namespace std¶

template<> AminoAcid >

#include <AminoAcid.hpp>

A std::hash instantiation for AminoAcid, allows us to use AminoAcid as keys in STL maps.

Public Functions

inline size_t operator()(mdk::AminoAcid const &aminoAcid) const¶