Biomolecular systems

mutable struct System{T} <: AbstractAtomContainer{T}

Mutable representation of a biomolecular system.

Fields

• name::String
• properties::Properties
• flags::Flags

Constructors

System(name::AbstractString = "", properties::Properties = Properties(), flags::Flags = Flags())

Creates a new and empty System{Float32}.

System{T}(name::AbstractString = "", properties::Properties = Properties(), flags::Flags = Flags())

Creates a new and empty System{T}.

default_system() -> System{Float32}

Returns the global default system.

parent_system(::Atom)
parent_system(::Bond)
parent_system(::Chain)
parent_system(::SecondaryStructure)
parent_system(::Fragment)
parent_system(::Molecule)
parent_system(::System)

Returns the System{T} containing the given object. Alias for Base.parent.

parent(::Atom)
parent(::Bond)
parent(::Chain)
parent(::SecondaryStructure)
parent(::Fragment)
parent(::Molecule)
parent(::System)

Returns the System{T} containing the given object.

empty!(::System)

Removes all components from the system.

abstract type AbstractAtomContainer{T} <: AbstractSystemComponent{T}

Abstract base type for all atom containers.

abstract type AbstractColumnTable <: Tables.AbstractColumns

Abstract base type for all Tables.jl-compatible column tables.

abstract type AbstractSystemComponent{T<:Real}

Abstract base type for all components of a system, including the system itself.

abstract type AbstractSystemComponentTable{T<:Real} <: AbstractColumnTable

Abstract base type for all Tables.jl-compatible system component tables.

struct SystemComponentTable{T, C <: AbstractSystemComponent{T}} <: AbstractSystemComponentTable{T}

Tables.jl-compatible system component table for a specific System{T} and system component C (e.g., Atom{T}, Bond{T}, etc.).

struct SystemComponentTableCol{T} <: AbstractArray{T, 1}

Vector-like representation of a single SystemComponentTable column.

full_table(::SystemComponentTable)

Returns an extended copy of the given table, with all columns being visible.

get_property(
    ac::AbstractSystemComponent,
    key::Symbol
) -> Any

Returns the property associated with the given key in ac.

get_property(
    ac::AbstractSystemComponent,
    key::Symbol,
    default
) -> Any

Returns the property associated with the given key in ac. If no such property exists, returns default.

has_flag(ac::AbstractSystemComponent, flag::Symbol) -> Any

Returns a Bool indicating whether the given system component has the given flag.

has_property(
    ac::AbstractSystemComponent,
    key::Symbol
) -> Any

Returns a Bool indicating whether the given system component has the given property.

revalidate_indices!(::SystemComponentTable)
revalidate_indices!(::SystemComponentTableCol)

Removes remnants of previously removed system components from the given table or table column.

set_flag!(ac::AbstractSystemComponent, flag::Symbol) -> Any

Adds the given flag to ac.

set_property!(
    ac::AbstractSystemComponent,
    key::Symbol,
    value
) -> Any

Sets the property associated with the given key in ac to the given value.

unset_flag!(
    ac::AbstractSystemComponent,
    flag::Symbol
) -> Any

Removes the given flag from ac.

sort(::SystemComponentTable)

Returns a copy of the given table, sorted by idx (default) or according to the given keyword arguments.

Supported keyword arguments

Same as Base.sort

sort!(::SystemComponentTable)

In-place variant of sort.

Atom{T} <: AbstractSystemComponent{T}

Mutable representation of an individual atom in a system.

Public fields

• idx::Int
• number::Int
• element::ElementType
• name::String
• atom_type::String
• r::Vector3{T}
• v::Vector3{T}
• F::Vector3{T}
• formal_charge::Int
• charge::T
• radius::T

Private fields

• properties::Properties
• flags::Flags
• frame_id::Int
• molecule_idx::MaybeInt
• chain_idx::MaybeInt
• fragment_idx::MaybeInt

Constructors

Atom(
    ac::AbstractAtomContainer{T}
    number::Int,
    element::ElementType;
    # keyword arguments
    name::AbstractString = "",
    atom_type::AbstractString = "",
    r::Vector3{T} = Vector3{T}(0, 0, 0),
    v::Vector3{T} = Vector3{T}(0, 0, 0),
    F::Vector3{T} = Vector3{T}(0, 0, 0),
    formal_charge::Int = 0,
    charge::T = zero(T),
    radius::T = zero(T),
    properties::Properties = Properties(),
    flags::Flags = Flags(),
    frame_id::Int = 1
    molecule_idx::MaybeInt = nothing,
    chain_idx::MaybeInt = nothing,
    fragment_idx::MaybeInt = nothing
)

Creates a new Atom{T} in the given atom container.

Atom(
    number::Int,
    element::ElementType;
    kwargs...
)

Creates a new Atom{Float32} in the default system. Supports the same keyword arguments as above.

AtomTable{T} <: AbstractSystemComponentTable{T}

Tables.jl-compatible representation of system atoms (or a subset thereof). Atom tables can be generated using atoms or filtered from other atom tables (via Base.filter).

Public columns

• idx::AbstractVector{Int}
• number::AbstractVector{Int}
• element::AbstractVector{ElementType}
• name::AbstractVector{String}
• atom_type::AbstractVector{String}
• r::AbstractVector{Vector3{T}}
• v::AbstractVector{Vector3{T}}
• F::AbstractVector{Vector3{T}}
• formal_charge::AbstractVector{Int}
• charge::AbstractVector{T}
• radius::AbstractVector{T}

Private columns

• properties::AbstractVector{Properties}
• flags::AbstractVector{Flags}
• frame_id::AbstractVector{Int}
• molecule_idx::AbstractVector{MaybeInt}
• chain_idx::AbstractVector{MaybeInt}
• fragment_idx::AbstractVector{MaybeInt}

atom_by_idx(
    sys::System{T} = default_system(),
    idx::Int
) -> Atom{T}

Returns the Atom{T} associated with the given idx in sys. Throws a KeyError if no such atom exists.

atom_by_name(
    ac::AbstractAtomContainer{T} = default_system(),
    name::AbstractString
) -> Union{Nothing, Atom{T}}

Returns the first Atom{T} associated with the given name in ac. Returns nothing if no such atom exists.

Supported keyword arguments

• frame_id::MaybeInt = 1: Any value other than nothing limits the result to atoms matching this frame ID.

atoms(::Chain)
atoms(::Fragment)
atoms(::Molecule)
atoms(::System = default_system())

Returns an AtomTable{T} containing all atoms of the given atom container.

Supported keyword arguments

• frame_id::MaybeInt = 1
• molecule_idx::Union{MaybeInt, Some{Nothing}} = nothing
• chain_idx::Union{MaybeInt, Some{Nothing}} = nothing
• fragment_idx::Union{MaybeInt, Some{Nothing}} = nothing

All keyword arguments limit the results to atoms matching the given IDs. Keyword arguments set to nothing are ignored. You can use Some(nothing) to explicitly filter for ID values of nothing.

atoms(::ChainTable)
atoms(::FragmentTable)
atoms(::MoleculeTable)

Returns an AtomTable{T} containing all atoms of the given table.

atoms(
    substruct::Substructure{T, A} where A<:AbstractAtomContainer{T};
    frame_id,
    molecule_idx,
    chain_idx,
    secondary_structure_idx,
    fragment_idx
) -> SystemComponentTable{T, C} where {T, C<:Atom{T}}

Returns an AtomTable for all of the given system's atoms matching the given criteria (value or missing). Fields given as nothing are ignored. The returned table contains all public and private atom fields.

atoms(
    ab::AbstractAtomBijection
) -> Tuple{AtomTable, AtomTable}

Returns the tuple of atom tables represented by this bijection.

is_bound_to(a1::Atom, a2::Atom) -> Bool

Decides if two atoms are bound to each other. Hydrogen bonds (has_flag(bond, :TYPE__HYDROGEN)) are ignored.

is_geminal(a1::Atom, a2::Atom) -> Union{Missing, Bool}

Decides if two atoms are geminal.

Two atoms are geminal if they do not share a common bond but both have a bond to a third atom. For example the two hydrogen atoms in water are geminal. Hydrogen bonds (has_flag(bond, :TYPE__HYDROGEN)) are ignored.

is_vicinal(a1::Atom, a2::Atom) -> Bool

Decides if two atoms are vicinal.

Two atoms are vicinal if they are separated by three bonds (1-4 position). Hydrogen bonds (has_flag(bond, :TYPE__HYDROGEN)) are ignored.

natoms(::Chain)
natoms(::Fragment)
natoms(::Molecule)
natoms(::System = default_system())

Returns the number of atoms in the given atom container.

Supported keyword arguments

See atoms

natoms(::AtomTable)
natoms(::ChainTable)
natoms(::FragmentTable)
natoms(::MoleculeTable)

Returns the number of atoms in the given table.

sort_atoms!(::System)

Sorts the atoms in the given system by idx (default) or according to the given keyword arguments.

Supported keyword arguments

Same as Base.sort

delete!(::Atom)
delete!(::AtomTable)
delete!(::AtomTable, idx::Int)

Removes the given atom(s) and all associated bonds from the associated system.

push!(::Fragment{T},   ::Atom{T})
push!(::Molecule{T},   ::Atom{T})
push!(::System{T},     ::Atom{T})

Creates a copy of the given atom in the given atom container. The new atom is automatically assigned a new idx.

Supported keyword arguments

See atoms

Bond{T} <: AbstractAtomContainer{T}

Mutable representation of an individual bond in a system.

Public fields

• idx::Int
• a1::Int
• a2::Int
• order::BondOrderType

Private fields

• properties::Properties
• flags::Flags

Constructors

Bond(
    ac::AbstractAtomContainer{T} = default_system(),
    a1::Int,
    a2::Int,
    order::BondOrderType;
    # keyword arguments
    properties::Properties = Properties(),
    flags::Flags = Flags()
)

Creates a new Bond{T} in the given (atom container's) system.

Bond(
    a1::Atom{T},
    a2::Atom{T},
    order::BondOrderType;
    # keyword arguments
    properties::Properties = Properties(),
    flags::Flags = Flags()
)

Creates a new Bond{T} for the given atoms. Both atoms must belong to the same system.

BondTable{T} <: AbstractSystemComponentTable{T}

Tables.jl-compatible representation of system bonds (or a subset thereof). Bond tables can be generated using bonds or filtered from other bond tables (via Base.filter).

Public columns

• idx::AbstractVector{Int}
• a1::AbstractVector{Int}
• a2::AbstractVector{Int}
• order::AbstractVector{BondOrderType}

Private columns

• properties::AbstractVector{Properties}
• flags::AbstractVector{Flags}

bond_by_idx(
    sys::System{T} = default_system(),
    idx::Int
) -> Bond{T}

Returns the Bond{T} associated with the given idx in sys. Throws a KeyError if no such bond exists.

bonds(::Atom)
bonds(::AtomTable)

Returns a BondTable{T} containing all bonds of the given atom(s).

bonds(::Chain)
bonds(::Fragment)
bonds(::Molecule)
bonds(::System = default_system())

Returns a BondTable{T} containing all bonds of the given atom container where at least one associated atom is contained in the same container.

Supported keyword arguments

See atoms

bonds(::ChainTable)
bonds(::FragmentTable)
bonds(::MoleculeTable)

Returns a BondTable{T} containing all bonds where at least one associated atom belongs to the given table.

nbonds(::Atom)
nbonds(::AtomTable)

Returns the number of bonds of the given atom(s).

nbonds(::Chain)
nbonds(::Fragment)
nbonds(::Molecule)
nbonds(::System = default_system())

Returns the number of bonds in the given atom container where at least one associated atom is contained in the same container.

Supported keyword arguments

See atoms

nbonds(::BondTable)
nbonds(::ChainTable)
nbonds(::FragmentTable)
nbonds(::MoleculeTable)

Returns the number of bonds where at least one associated atom belongs to the given table.

sort_bonds!(::System)

Sorts the bonds in the given system by idx (default) or according to the given keyword arguments.

Supported keyword arguments

Same as Base.sort

delete!(::Bond)
delete!(::BondTable)
delete!(::BondTable, idx::Int)

Removes the given bond(s) from the associated system.

push!(::AbstractAtomContainer, ::Bond{T})

Creates a copy of the given bond in the system associated with the given atom container. The new bond is automatically assigned a new idx.

@enumx MoleculeVariant begin
    None = 1
    Protein = 2
end

Enum representing variants of molecules

Example

julia> prot = Protein(System())
Molecule{Float32}: (idx = 1, name = "")

julia> isprotein(prot)
true

julia> prot.variant == MoleculeVariant.Protein
true

const MoleculeVariantType = MoleculeVariant.T

Type of MoleculeVariant enumerators

Molecule{T} <: AbstractAtomContainer{T}

Mutable representation of an individual molecule in a system.

Public fields

• idx::Int
• name::String

Private fields

• variant::MoleculeVariantType
• properties::Properties
• flags::Flags

Constructors

Molecule(
    sys::System{T};
    # keyword arguments
    name::AbstractString = "",
    variant::MoleculeVariantType = MoleculeVariant.None,
    properties::Properties = Properties(),
    flags::Flags = Flags()
)

Creates a new Molecule{T} in the given system.

Molecule(;
    #keyword arguments
    name::AbstractString = "",
    variant::MoleculeVariantType = MoleculeVariant.None,
    properties::Properties = Properties(),
    flags::Flags = Flags()
)

Creates a new Molecule{Float32} in the default system.

MoleculeTable{T} <: AbstractSystemComponentTable{T}

Tables.jl-compatible representation of system molecules (or a subset thereof). Molecule tables can be generated using molecules or filtered from other molecule tables (via Base.filter).

Public columns

• idx::AbstractVector{Int}
• name::AbstractVector{String}

Private columns

• variant::AbstractVector{MoleculeVariantType}
• properties::AbstractVector{Properties}
• flags::AbstractVector{Flags}

molecule_by_idx(
    sys::System{T} = default_system(),
    idx::Int
) -> Molecule{T}

Returns the Molecule{T} associated with the given idx in sys. Throws a KeyError if no such molecule exists.

molecules(::System{T} = default_system())

Returns a MoleculeTable{T} containing all molecules of the given system.

Supported keyword arguments

• variant::Union{Nothing, MoleculeVariantType} = nothing

The keyword argument limits the results to molecules matching the given variant type. Keyword arguments set to nothing are ignored.

nmolecules(::System = default_system())

Returns the number of molecules in the given system.

Supported keyword arguments

See molecules

nmolecules(::MoleculeTable)

Returns the number of molecules in the given table.

Supported keyword arguments

See molecules

parent_molecule(::Atom)
parent_molecule(::Chain)
parent_molecule(::Fragment)

Returns the Molecule{T} containing the given object. Returns nothing if no such molecule exists.

sort_molecules!(::System)

Sorts the molecules in the given system by idx (default) or according to the given keyword arguments.

Supported keyword arguments

Same as Base.sort

delete!(::Molecule)
delete!(::MoleculeTable)
delete!(::MoleculeTable, idx::Int)

Removes the given molecule(s) and all associated chains, secondary_structures and fragments from the associated system.

Supported keyword arguments

• keep_atoms::Bool = false Determines whether associated atoms (and their bonds) are removed as well

push!(::System{T}, ::Molecule{T})

Creates a copy of the given molecule in the given system. The new molecule is automatically assigned a new idx.

Protein(sys::System = default_system())

Molecule constructor defaulting to the MoleculeVariant.Protein variant.

Supported keyword arguments

See Molecule

isprotein(mol::Molecule) -> Bool

Returns true if the given molecule is a MoleculeVariant.Protein, false otherwise.

nproteins(::System = default_system())

Returns the number of MoleculeVariant.Protein molecules in the given system.

Supported keyword arguments

See molecules

nproteins(::MoleculeTable)

Returns the number of MoleculeVariant.Protein molecules in the given table.

parent_protein(::Atom)
parent_protein(::Chain)
parent_protein(::Fragment)

Returns the Molecule{T} containing the given object. Returns nothing if no such molecule exists or if the molecule is not a MoleculeVariant.Protein.

protein_by_idx(
    sys::System{T} = default_system(),
    idx::Int
) -> Molecule{T}

Returns the Molecule{T} associated with the given idx in sys. Throws a KeyError if no such molecule exists or if the molecule is not a MoleculeVariant.Protein.

proteins(::System{T} = default_system())

Returns a MoleculeTable{T} containing all MoleculeVariant.Protein molecules of the given system.

Supported keyword arguments

See molecules

Chain{T} <: AbstractAtomContainer{T}

Mutable representation of an individual chain in a system.

Public fields

• idx::Int
• name::String

Private fields

• properties::Properties
• flags::Flags
• molecule_idx::Int

Constructors

Chain(
    mol::Molecule{T};
    # keyword arguments
    name::AbstractString = "",
    properties::Properties = Properties(),
    flags::Flags = Flags()
)

Creates a new Chain{T} in the given molecule.

ChainTable{T} <: AbstractSystemComponentTable{T}

Tables.jl-compatible representation of system chains (or a subset thereof). Chain tables can be generated using chains or filtered from other chain tables (via Base.filter).

Public columns

• idx::AbstractVector{Int}
• name::AbstractVector{String}

Private columns

• properties::AbstractVector{Properties}
• flags::AbstractVector{Flags}
• molecule_idx::AbstractVector{Int}

chain_by_idx(
    sys::System{T} = default_system(),
    idx::Int
) -> Chain{T}

Returns the Chain{T} associated with the given idx in sys. Throws a KeyError if no such chain exists.

chains(::Molecule)
chains(::System = default_system(); kwargs...)

Returns a ChainTable{T} containing all chains of the given atom container.

Supported keyword arguments

• molecule_idx::MaybeInt = nothing: Any value other than nothing limits the result to chains belonging to the molecule with the given ID.

chains(::MoleculeTable)

Returns a ChainTable{T} containing all chains of the given molecule table.

nchains(::Molecule)
nchains(::System = default_system(); kwargs...)

Returns the number of chains in the given atom container.

Supported keyword arguments

See chains

nchains(::ChainTable)
nchains(::MolculeTable)

Returns the number of chains belonging to the given molecule table.

parent_chain(::Atom)
parent_chain(::Fragment)

Returns the Chain{T} containing the given object. Returns nothing if no such chain exists.

sort_chains!(::System)

Sorts the chains in the given system by idx (default) or according to the given keyword arguments.

Supported keyword arguments

Same as Base.sort

delete!(::Chain)
delete!(::ChainTable)
delete!(::ChainTable, idx::Int)

Removes the given chain(s) and all associated secondary structures and fragments from the associated system.

Supported keyword arguments

• keep_atoms::Bool = false Determines whether associated atoms (and their bonds) are removed as well

push!(::Molecule{T}, ::Chain{T})

Creates a copy of the given chain in the given molecule. The new chain is automatically assigned a new idx.

SecondaryStructure{T} <: AbstractAtomContainer{T}

Mutable representation of an individual secondary structure element in a Chain.

Public fields

• idx::Int
• number::Int
• type::SecondaryStructureType
• name::String

Private fields

• properties::Properties
• flags::Flags
• molecule_idx::Int
• chain_idx::Int

Constructors

SecondaryStructure(
    chain::Chain{T};
    number::Int,
    type::SecondaryStructureType;
    # keyword arguments
    name::AbstractString = "",
    properties::Properties = Properties(),
    flags::Flags = Flags()
)

Creates a new SecondaryStructure{T} in the given chain.

SecondaryStructureTable{T} <: AbstractSystemComponentTable{T}

Tables.jl-compatible representation of system secondary structures (or a subset thereof). Secondary structure tables can be generated using secondary_structures or filtered from other secondary structure tables (via Base.filter).

Public columns

• idx::AbstractVector{Int}
• number::Int
• type::SecondaryStructureType
• name::AbstractVector{String}

Private columns

• properties::AbstractVector{Properties}
• flags::AbstractVector{Flags}
• molecule_idx::AbstractVector{Int}
• chain_idx::AbstractVector{Int}

secondary_structure_by_idx(
    sys::System{T},
    idx::Int64
) -> SecondaryStructure

Returns the SecondaryStructure{T} associated with the given idx in sys. Throws a KeyError if no such secondary structure exists.

secondary_structures(::Molecule)
secondary_structures(::Chain)
secondary_structures(::System; kwargs...)

Returns a SecondaryStructureTable{T} containing all secondary structures of the given atom container.

Supported keyword arguments

• molecule_idx::MaybeInt = nothing
• chain_idx::MaybeInt = nothing

All keyword arguments limit the results to secondary structures matching the given IDs. Keyword arguments set to nothing are ignored.

secondary_structures(::ChainTable)
secondary_structures(::MoleculeTable)

Returns a SecondaryStructureTable{T} containing all secondary structures of the given table.

Supported keyword arguments

See secondary_structures

nsecondary_structures(::Chain)
nsecondary_structures(::Molecule)
nsecondary_structures(::System; kwargs...)

Returns the number of secondary structures in the given atom container.

Supported keyword arguments

See secondary_structures

nsecondary_structures(::ChainTable)
nsecondary_structures(::SecondaryStructureTable)
nsecondary_structures(::MoleculeTable)

Returns the number of secondary_structures belonging to the given table.

Supported keyword arguments

See secondary_structures

parent_secondary_structure(::Atom)
parent_secondary_structure(::Fragment)
parent_secondary_structure(::Nucleotide)
parent_secondary_structure(::Residue)

Returns the SecondaryStructure{T} containing the given object. Returns nothing if no such secondary structure exists.

sort_secondary_structures!(::System)

Sorts the secondary structures in the given system by idx (default) or according to the given keyword arguments.

Supported keyword arguments

Same as Base.sort

delete!(::SecondaryStructure; keep_fragments::Bool = false)
delete!(::SecondaryStructureTable; keep_fragments::Bool = false)
delete!(::SecondaryStructureTable, idx::Int; keep_fragments::Bool = false)

Removes the given secondary_structure(s) from the associated system.

Supported keyword arguments

• keep_fragments::Bool = false Determines whether the fragments contained in this secondary structure are removed as well. All atoms contained in those fragments are deleted as well.

push!(::Chain{T}, ::SecondaryStructure{T})

Creates a copy of the given secondary structure in the given chain. The new secondary structure is automatically assigned a new idx.

@enumx FragmentVariant begin
    None = 1
    Residue = 2
    Nucleotide = 3
end

Enum representing variants of fragments

Example

julia> res = Residue(Chain(Molecule(System())), 1; name = "ALA")
Fragment{Float32}: (idx = 3, number = 1, name = "ALA")

julia> isresidue(res)
true

julia> res.variant == FragmentVariant.Residue
true

const FragmentVariantType = FragmentVariant.T

Type of FragmentVariant enumerators

Fragment{T} <: AbstractAtomContainer{T}

Mutable representation of an individual fragment in a system.

Public fields

• idx::Int
• number::Int
• name::String

Private fields

• variant::FragmentVariantType
• properties::Properties
• flags::Flags
• molecule_idx::Int
• chain_idx::Int
• secondary_structure_idx::Int

Constructors

Fragment(
    chain::Chain{T},
    number::Int;
    # keyword arguments
    name::AbstractString = "",
    variant::FragmentVariantType = FragmentVariant.None,
    properties::Properties = Properties(),
    flags::Flags = Flags()
)

Creates a new Fragment{T} in the given chain.

Fragment(
    secondary_structure::SecondaryStructure{T},
    number::Int;
    # keyword arguments
    name::AbstractString = "",
    variant::FragmentVariantType = FragmentVariant.None,
    properties::Properties = Properties(),
    flags::Flags = Flags()
)

Creates a new Fragment{T} in the given secondary structure.

FragmentTable{T} <: AbstractSystemComponentTable{T}

Tables.jl-compatible representation of system fragments (or a subset thereof). Fragment tables can be generated using fragments or filtered from other fragment tables (via Base.filter).

Public columns

• idx::AbstractVector{Int}
• number::AbstractVector{Int}
• name::AbstractVector{String}

Private columns

• variant::AbstractVector{FragmentVariantType}
• properties::AbstractVector{Properties}
• flags::AbstractVector{Flags}
• molecule_idx::AbstractVector{Int}
• chain_idx::AbstractVector{Int}

fragment_by_idx(
    sys::System{T} = default_system(),
    idx::Int
) -> Fragment{T}

Returns the Fragment{T} associated with the given idx in sys. Throws a KeyError if no such fragment exists.

fragments(::Chain)
fragments(::SecondaryStructure)
fragments(::Molecule)
fragments(::System = default_system())

Returns a FragmentTable{T} containing all fragments of the given atom container.

Supported keyword arguments

• variant::Union{Nothing, FragmentVariantType} = nothing
• molecule_idx::MaybeInt = nothing
• chain_idx::MaybeInt = nothing
• secondary_structure_idx::MaybeInt = nothing

All keyword arguments limit the results to fragments matching the given IDs or variant type. Keyword arguments set to nothing are ignored.

fragments(::SecondaryStructureTable)
fragments(::ChainTable)
fragments(::MoleculeTable)

Returns a FragmentTable{T} containing all fragments of the given table.

Supported keyword arguments

• variant::Union{Nothing, FragmentVariantType} = nothing Any value other than nothing limits the results to the matching variant type.

nfragments(::Chain)
nfragments(::SecondaryStructure)
nfragments(::Molecule)
nfragments(::System = default_system())

Returns the number of fragments in the given atom container.

Supported keyword arguments

See fragments

nfragments(::ChainTable)
nfragments(::FragmentTable)
nfragments(::MoleculeTable)

Returns the number of fragments belonging to the given table.

Supported keyword arguments

See fragments

parent_fragment(::Atom)

Returns the Fragment{T} containing the given atom. Returns nothing if no such fragment exists.

sort_fragments!(::System)

Sorts the fragments in the given system by idx (default) or according to the given keyword arguments.

Supported keyword arguments

Same as Base.sort

delete!(::Fragment)
delete!(::FragmentTable)
delete!(::FragmentTable, idx::Int)

Removes the given fragment(s) from the associated system.

Supported keyword arguments

• keep_atoms::Bool = false Determines whether associated atoms (and their bonds) are removed as well

push!(::SecondaryStructure{T}, ::Fragment{T})

Creates a copy of the given fragment in the given SecondaryStructure. The new fragment is automatically assigned a new idx.

push!(::Chain{T}, ::Fragment{T})

Creates a copy of the given fragment in the given chain. The new fragment is automatically assigned a new idx.

Nucleotide(chain::Chain, number::Int)

Fragment constructor defaulting to the FragmentVariant.Nucleotide variant.

Supported keyword arguments

See Fragment

Nucleotide(ss::SecondaryStructure, number::Int)

Fragment constructor defaulting to the FragmentVariant.Nucleotide variant.

Supported keyword arguments

See Fragment

isnucleotide(frag::Fragment) -> Bool

Returns true if the given fragment is a FragmentVariant.Nucleotide, false otherwise.

nnucleotides(::Chain)
nnucleotides(::SecondaryStructure)
nnucleotides(::Molecule)
nnucleotides(::System = default_system())

Returns the number of FragmentVariant.Nucleotide fragments in the given atom container.

Supported keyword arguments

See fragments

nnucleotides(::ChainTable)
nnucleotides(::SecondaryStructureTable)
nnucleotides(::FragmentTable)
nnucleotides(::MoleculeTable)

Returns the number of FragmentVariant.Nucleotide fragments in the given table.

nucleotide_by_idx(
    sys::System{T} = default_system(),
    idx::Int
) -> Fragment{T}

Returns the Fragment{T} associated with the given idx in sys. Throws a KeyError if no such fragment exists or if the fragment is not a FragmentVariant.Nucleotide.

nucleotides(::Chain)
nucleotides(::ChainTable)
nucleotides(::SecondaryStructure)
nucleotides(::SecondaryStructureTable)
nucleotides(::Molecule)
nucleotides(::MoleculeTable)
nucleotides(::System = default_system())

Returns a FragmentTable{T} containing all FragmentVariant.Nucleotide fragments of the given atom container or table.

Supported keyword arguments

See fragments

parent_nucleotide(::Atom)

Returns the Fragment{T} containing the given atom. Returns nothing if no such fragment exists or if the fragment is not a FragmentVariant.Nucleotide.

Residue(chain::Chain, number::Int)

Fragment constructor defaulting to the FragmentVariant.Residue variant.

Supported keyword arguments

See Fragment

Residue(ss::SecondaryStructure, number::Int)

Fragment constructor defaulting to the FragmentVariant.Residue variant.

Supported keyword arguments

See Fragment

isresidue(frag::Fragment) -> Bool

Returns true if the given fragment is a FragmentVariant.Residue, false otherwise.

nresidues(::Chain)
nresidues(::SecondaryStructure)
nresidues(::Molecule)
nresidues(::System = default_system())

Returns the number of FragmentVariant.Residue fragments in the given atom container.

Supported keyword arguments

See fragments

nresidues(::ChainTable)
nresidues(::SecondaryStructureTable)
nresidues(::FragmentTable)
nresidues(::MoleculeTable)

Returns the number of FragmentVariant.Residue fragments in the given table.

parent_residue(::Atom)

Returns the Fragment{T} containing the given atom. Returns nothing if no such fragment exists or if the fragment is not a FragmentVariant.Residue.

residue_by_idx(
    sys::System{T} = default_system(),
    idx::Int
) -> Fragment{T}

Returns the Fragment{T} associated with the given idx in sys. Throws a KeyError if no such fragment exists or if the fragment is not a FragmentVariant.Residue.

residues(::Chain)
residues(::ChainTable)
residues(::SecondaryStructure)
residues(::SecondaryStructureTable)
residues(::Molecule)
residues(::MoleculeTable)
residues(::System = default_system())

Returns a FragmentTable{T} containing all FragmentVariant.Residue fragments of the given atom container or table.

Supported keyword arguments

See fragments