mdtraj.Topology¶

class mdtraj.Topology¶

Topology stores the topological information about a system.

The structure of a Topology object is similar to that of a PDB file. It consists of a set of Chains (often but not always corresponding to polymer chains). Each Chain contains a set of Residues, and each Residue contains a set of Atoms. In addition, the Topology stores a list of which atom pairs are bonded to each other.

Atom and residue names should follow the PDB 3.0 nomenclature for all molecules for which one exists.

Examples

>>> topology = md.load('example.pdb').topology
>>> print(topology)
<mdtraj.Topology with 1 chains, 3 residues, 22 atoms, 21 bonds at 0x105a98e90>
>>> table, bonds = topology.to_dataframe()
>>> print(table.head())
   serial name element  resSeq resName  chainID
0       0   H1       H       1     CYS        0
1       1  CH3       C       1     CYS        0
2       2   H2       H       1     CYS        0
3       3   H3       H       1     CYS        0
4       4    C       C       1     CYS        0
>>> # rename residue "CYS" to "CYSS"
>>> table[table['residue'] == 'CYS']['residue'] = 'CYSS'
>>> print(table.head())
   serial name element  resSeq resName   chainID
0       0   H1       H       1     CYSS        0
1       1  CH3       C       1     CYSS        0
2       2   H2       H       1     CYSS        0
3       3   H3       H       1     CYSS        0
4       4    C       C       1     CYSS        0
>>> t2 = md.Topology.from_dataframe(table, bonds)

Attributes

`chains`	Iterator over all Chains in the Topology.
`residues`	Iterator over all Residues in the Topology.
`atoms`	Iterator over all Atoms in the Topology.

__init__()¶: Create a new Topology object

Methods

`__init__`()	Create a new Topology object
`add_atom`(name, element, residue[, serial])	Create a new Atom and add it to the Topology.
`add_bond`(atom1, atom2)	Create a new bond and add it to the Topology.
`add_chain`()	Create a new Chain and add it to the Topology.
`add_residue`(name, chain[, resSeq])	Create a new Residue and add it to the Topology.
`atom`(index)	Get a specific atom by index.
`atoms_by_name`(name)	Iterator over all Atoms in the Topology with a specified name
`chain`(index)	Get a specific chain by index.
`copy`()	Return a copy of the topology
`create_disulfide_bonds`(positions)	Identify disulfide bonds based on proximity and add them to the Topology.
`create_standard_bonds`()	Create bonds based on the atom and residue names for all standard residue types.
`from_dataframe`(atoms[, bonds])	Create a mdtraj topology from a pandas data frame
`from_openmm`(value)	Create a mdtraj topology from an OpenMM topology
`join`(other)	Join two topologies together
`residue`(index)	Get a specific residue by index.
`select`(selection_string)	Execute a selection against the topology
`select_atom_indices`([selection])	Get the indices of biologically-relevant groups by name.
`select_expression`(selection_string)	Translate a atom selection expression into a pure python expression.
`subset`(atom_indices)	Create a new Topology from a subset of the atoms in an existing topology.
`to_bondgraph`()	Create a NetworkX graph from the atoms and bonds in this topology
`to_dataframe`()	Convert this topology into a pandas dataframe
`to_openmm`([traj])	Convert this topology into OpenMM topology

Attributes

`atoms`	Iterator over all Atoms in the Topology.
`bonds`	Iterator over all bonds (each represented as a tuple of two Atoms) in the Topology.
`chains`	Iterator over all Chains in the Topology.
`n_atoms`	Get the number of atoms in the Topology
`n_chains`	Get the number of chains in the Topology
`n_residues`	Get the number of residues in the Topology
`residues`	Iterator over all Residues in the Topology.

copy()¶

Return a copy of the topology

Returns:

out : Topology

A copy of this topology

join(other)¶

Join two topologies together

Parameters:

other : Topology

Another topology object

Returns:

out : Topology

A joint topology, with all of the atoms/residues/chains/bonds in each of the individual topologies

to_openmm(traj=None)¶

Convert this topology into OpenMM topology

Parameters:

traj : MDTraj.Trajectory, optional, default=None

If specified, use the first frame from this trajectory to set the unitcell information in the openmm topology.

Returns:

topology : simtk.openmm.app.Topology

This topology, as an OpenMM topology

classmethod from_openmm(value)¶

Create a mdtraj topology from an OpenMM topology

Parameters:

value : simtk.openmm.app.Topology

An OpenMM topology that you wish to convert to a mdtraj topology.

to_dataframe()¶

Convert this topology into a pandas dataframe

Returns:

atoms : pandas.DataFrame

The atoms in the topology, represented as a data frame.

bonds : np.ndarray

The bonds in this topology, represented as an n_bonds x 2 array of the indices of the atoms involved in each bond.

classmethod from_dataframe(atoms, bonds=None)¶

Create a mdtraj topology from a pandas data frame

Parameters:

atoms : pandas.DataFrame

The atoms in the topology, represented as a data frame. This data frame should have columns “serial” (atom index), “name” (atom name), “element” (atom’s element), “resSeq” (index of the residue) “resName” (name of the residue), “chainID” (index of the chain), following the same conventions as wwPDB 3.0 format.

bonds : np.ndarray, shape=(n_bonds, 2), dtype=int, optional

The bonds in the topology, represented as an n_bonds x 2 array of the indices of the atoms involved in each bond. Specifiying bonds here is optional. To create standard protein bonds, you can use create_standard_bonds to “fill in” the bonds on your newly created Topology object

See also

atoms, bonds

Notes

This method requires the NetworkX python package.

add_chain()¶

Create a new Chain and add it to the Topology.

Returns:

chain : mdtraj.topology.Chain

the newly created Chain

add_residue(name, chain, resSeq=None)¶

Create a new Residue and add it to the Topology.

Parameters:

name : str

The name of the residue to add

chain : mdtraj.topology.Chain

The Chain to add it to

resSeq : int, optional

Residue sequence number, such as from a PDB record. These sequence numbers are arbitrary, and do not necessarily start at 0 (or 1). If not supplied, the resSeq attribute will be set to the residue’s sequential (0 based) index.

Returns:

residue : mdtraj.topology.Residue

The newly created Residue

add_atom(name, element, residue, serial=None)¶

Create a new Atom and add it to the Topology.

Parameters:

name : str

The name of the atom to add

element : mdtraj.element.Element

The element of the atom to add

residue : mdtraj.topology.Residue

The Residue to add it to

Returns:

atom : mdtraj.topology.Atom

the newly created Atom

add_bond(atom1, atom2)¶

Create a new bond and add it to the Topology.

Parameters:

atom1 : mdtraj.topology.Atom

The first Atom connected by the bond

atom2 : mdtraj.topology.Atom

The second Atom connected by the bond

chain(index)¶

Get a specific chain by index. These indices start from zero.

Returns:

chain : Chain

The index-th chain in the topology.

chains¶

Iterator over all Chains in the Topology.

Returns:

chainiter : listiterator

Iterator over all Chains in the Topology.

n_chains¶: Get the number of chains in the Topology

residue(index)¶

Get a specific residue by index. These indices start from zero.

Returns:

residue : Residue

The index-th residue in the topology.

residues¶

Iterator over all Residues in the Topology.

Returns:

residueiter : generator

Iterator over all Residues in the Topology.

n_residues¶: Get the number of residues in the Topology

atom(index)¶

Get a specific atom by index. These indices start from zero.

Returns:

atom : Atom

The index-th atom in the topology.

atoms¶

Iterator over all Atoms in the Topology.

Returns:

atomiter : generator

Iterator over all Atoms in the Topology.

atoms_by_name(name)¶

Iterator over all Atoms in the Topology with a specified name

Returns:	atomiter : generator

n_atoms¶: Get the number of atoms in the Topology

bonds¶

Iterator over all bonds (each represented as a tuple of two Atoms) in the Topology.

Returns:

atomiter : generator

Iterator over all tuple of Atoms in the Trajectory involved in a bond.

create_standard_bonds()¶: Create bonds based on the atom and residue names for all standard residue types.

create_disulfide_bonds(positions)¶

Identify disulfide bonds based on proximity and add them to the Topology.

Parameters:

positions : list

The list of atomic positions based on which to identify bonded atoms

subset(atom_indices)¶

Create a new Topology from a subset of the atoms in an existing topology.

Parameters:

atom_indices array_like

A list of the indices corresponding to the atoms in that you’d like to retain.

Notes

The existing topology will not be altered.

select_expression(selection_string)¶

Translate a atom selection expression into a pure python expression.

Parameters:

selection_string : str

An expression in the MDTraj atom selection DSL

Returns:

python_string : str

A string containing a pure python expression, equivalent to the selection expression.

Examples

>>> topology.select_expression('name O and water')
"[atom.index for atom in topology.atoms if ((atom.name == 'O') and atom.residue.is_water)]")

select(selection_string)¶

Execute a selection against the topology

Parameters:

selection_string : str

An expression in the MDTraj atom selection DSL

Returns:

indices : np.ndarray, dtype=int, ndim=1

Array of the indices of the atoms matching the selection expression.