# Topology

`Chemfiles.Topology`

— TypeA `Topology`

describes the organisation of the particles in the system: what their names are, how they are bonded together, *etc.* A `Topology`

is a list of `Atom`

s in the system, together with the list of bonds between the atoms.

`Chemfiles.BondOrder`

— TypePossible bond orders in Chemfiles: - `Chemfiles.UnknownBond`

: when the bond order is not specified - `Chemfiles.SingleBond`

: for single bonds - `Chemfiles.DoubleBond`

: for double bonds - `Chemfiles.TripleBond`

: for triple bonds - `Chemfiles.QuadrupleBond`

: for quadruple bonds (present in some metals) - `Chemfiles.QintupletBond`

: for qintuplet bonds (present in some metals) - `Chemfiles.AmideBond`

: for amide bonds - `Chemfiles.AromaticBond`

: for aromatic bonds

`Chemfiles.Topology`

— Method`Topology(frame::Frame)`

Get a copy of the `Topology`

of the given `frame`

.

`Chemfiles.Topology`

— Method`Topology()`

Create an empty `Topology`

.

`Base.deepcopy`

— Method`deepcopy(topology::Topology)`

Make a deep copy of a `topology`

.

`Base.resize!`

— Method`resize!(topology::Topology, size::Integer)`

Resize the `topology`

to hold `natoms`

atoms. If the new number of atoms is bigger than the current number, new atoms will be created with an empty name and type.

If it is lower than the current number of atoms, the last atoms will be removed, together with the associated bonds, angles and dihedrals.

`Base.size`

— Method`size(topology::Topology)`

Get the `Topology`

size, i.e. the current number of atoms.

`Chemfiles.add_atom!`

— Method`add_atom!(topology::Topology, atom::Atom)`

Add an `atom`

at the end of a `topology`

.

`Chemfiles.add_bond!`

— Function`add_bond!(topology::Topology, i::Integer, j::Integer, order=nothing)`

Add a bond between the atoms `i`

and `j`

in the `topology`

, optionaly setting the bond `order`

.

`Chemfiles.add_residue!`

— Method`add_residue!(topology::Topology, residue::Residue)`

Add a copy of `residue`

to this `topology`

.

The residue id must not already be in the topology, and the residue must contain only atoms that are not already in another residue.

`Chemfiles.angles`

— Method`angles(topology::Topology)`

Get the angles in the `topology`

, in a `3 x angles_count(topology)`

array.

`Chemfiles.angles_count`

— Method`angles_count(topology::Topology)`

Get the number of angles in the `topology`

.

`Chemfiles.are_linked`

— Method`are_linked(topology::Topology, first::Residue, second::Residue)`

Check if the two residues `first`

and `second`

from the `topology`

are linked together, *i.e.* if there is a bond between one atom in the first residue and one atom in the second one.

`Chemfiles.bond_order`

— Method`bond_order(topology::Topology, i::Integer, j::Integer)`

Get the `BondOrder`

for the bond between atoms `i`

and `j`

in the `topology`

.

`Chemfiles.bond_orders`

— Method`bond_orders(topology::Topology)`

Get the `BondOrder`

for all the bonds in the `topology`

.

`Chemfiles.bonds`

— Method`bonds(topology::Topology)`

Get the bonds in the `topology`

, in a `2 x bonds_count(topology)`

array.

`Chemfiles.bonds_count`

— Method`bonds_count(topology::Topology)`

Get the number of bonds in the `topology`

.

`Chemfiles.count_residues`

— Method`count_residues(topology::Topology)`

Get the number of residues in the `topology`

.

`Chemfiles.dihedrals`

— Method`dihedrals(topology::Topology)`

Get the dihedral angles in the `topology`

, in a `4 x dihedrals_count(topology)`

array.

`Chemfiles.dihedrals_count`

— Method`dihedrals_count(topology::Topology)`

Get the number of dihedral angles in the `topology`

.

`Chemfiles.impropers`

— Method`impropers(topology::Topology)`

Get the improper angles in the `topology`

, in a `4 x impropers_count(topology)`

array.

`Chemfiles.impropers_count`

— Method`impropers_count(topology::Topology)`

Get the number of improper angles in the `topology`

.

`Chemfiles.remove_atom!`

— Method`remove_atom!(topology::Topology, index::Integer)`

Remove the atom at the given `index`

from a `topology`

.

`Chemfiles.remove_bond!`

— Method`remove_bond!(topology::Topology, i::Integer, j::Integer)`

Remove any existing bond between the atoms `i`

and `j`

in the `topology`

.