The topology system

MDAnalysis groups static data about a Universe into its topology. This is typically loaded from a topology file. Topology information falls into 3 categories:

• Atom containers (Residues and Segments)

• Atom attributes (e.g. name, mass, tempfactor)

• Topology objects: bonds, angles, dihedrals, impropers

Users will almost never interact directly with a Topology. Modifying atom containers or topology attributes is typically done through Universe. Methods for viewing containers or topology attributes, or for calculating topology object values, are accessed through AtomGroup.

Topology attributes

MDAnalysis supports a range of topology attributes for each Atom and AtomGroup. If an attribute is defined for an Atom, it will be for an AtomGroup, and vice versa – however, they are accessed with singular and plural versions of the attribute specifically.

Canonical attributes

These attributes are derived for every Universe, including Universes created with empty(). They encode the MDAnalysis order of each object.

Atom	AtomGroup	Description
index	indices	MDAnalysis canonical atom index (from 0)
resindex	resindices	MDAnalysis canonical residue index (from 0)
segindex	segindices	MDAnalysis segment index (from 0)

The following attributes are read or guessed from every format supported by MDAnalysis.

Atom	AtomGroup	Description
id	ids	atom serial (from 1, except PSF/DMS/TPR formats)
mass	masses	atom mass (guessed, default: 0.0)
resid	resids	residue number (from 1, except for TPR)
resnum	resnums	alias of resid
segid	segids	names of segments (default: ‘SYSTEM’)
type	types	atom name, atom element, or force field atom type

Format-specific attributes

The table below lists attributes that are read from supported formats. These can also be added to a Universe created from a file that does not support them.

Atom	AtomGroup	Description	Supported formats
altLoc	altLocs	Alternate location	MMTF, PDB, ENT, PDBQT, XPDB
angles	angles		DATA, GSD, PSF, TOP, PRMTOP, PARM7, TPR, XML
aromaticity	aromaticities
atomiccharge	atomiccharges	Atomic number	GMS
atomnum	atomnums	?	DMS
bonds	bonds		DATA, DMS, GSD, MMTF, MOL2, PSF, TOP, PRMTOP, PARM7, TPR, TXYZ, ARC, XML
chainID	chainIDs	chain ID	DMS, PDB, ENT, PDBQT, TPR, XPDB
charge	charges	partial atomic charge	DATA, DMS, GSD, MMTF, MOL2, PDBQT, PQR, PSF, TOP, PRMTOP, PARM7, TPR, XML
chargegroup	chargegroups
chirality	chiralities
cmaps	cmaps
dihedrals	dihedrals		DATA, GSD, PSF, TOP, PRMTOP, PARM7, TPR, XML
element	elements	atom element	IN, FHIAIMS, MOL2, PDB, ENT, TPR, TXYZ, ARC, XYZ
epsilon	epsilons
epsilon14	epsilon14s
formalcharge	formalcharges
gbscreen	gbscreens
icode	icodes	atom insertion code	MMTF, PDB, ENT, PDBQT, PQR, XPDB
impropers	impropers		DATA, GSD, PSF, TOP, PRMTOP, PARM7, TPR, XML
mass	masses		CONFIG, CRD, DATA, DMS, GMS, GRO, GSD, HISTORY, IN, FHIAIMS, LAMMPSDUMP, MMTF, MOL2, PDB, ENT, PDBQT, PQR, PSF, TOP, PRMTOP, PARM7, TPR, TXYZ, ARC, XML, XPDB, XYZ
model	models	model number (from 0)	MMTF
molnum	molnums	[molecules] number (from 0)	TPR
moltype	moltypes	[moleculetype] name	TPR
name	names	atom names	CONFIG, CRD, DMS, GMS, GRO, GSD, HISTORY, IN, FHIAIMS, MMTF, MOL2, PDB, ENT, PDBQT, PQR, PSF, TOP, PRMTOP, PARM7, TPR, TXYZ, ARC, XPDB, XYZ
nbindex	nbindices
occupancy	occupancies	atom occupancy	MMTF, PDB, ENT, PDBQT, XPDB
radius	radii	atomic radius	GSD, PQR, XML
record_type	record_types	ATOM / HETATM	PDB, ENT, PDBQT, PQR, XPDB
resname	resnames	residue name (except GSD has ints)	CRD, DMS, GRO, GSD, MMTF, MOL2, PDB, ENT, PDBQT, PQR, PSF, TOP, PRMTOP, PARM7, TPR, XPDB
rmin	rmins
rmin14	rmin14s
solventradius	solventradii
tempfactor	tempfactors	B-factor	CRD, MMTF, PDB, ENT, PDBQT, XPDB
type	types		CONFIG, CRD, DATA, DMS, GMS, GRO, GSD, HISTORY, IN, FHIAIMS, LAMMPSDUMP, MMTF, MOL2, PDB, ENT, PDBQT, PQR, PSF, TOP, PRMTOP, PARM7, TPR, TXYZ, ARC, XML, XPDB, XYZ
type_index	type_indices	amber atom type number	TOP, PRMTOP, PARM7
ureybradleys	ureybradleys

Connectivity information

MDAnalysis can also read connectivity information, if the file provides it. These become available as Topology objects, which have additional functionality.

Atom	AtomGroup	Supported formats
angles	angles	DATA, GSD, PSF, TOP, PRMTOP, PARM7, TPR, XML
bonds	bonds	DATA, DMS, GSD, MMTF, MOL2, PSF, TOP, PRMTOP, PARM7, TPR, TXYZ, ARC, XML
dihedrals	dihedrals	DATA, GSD, PSF, TOP, PRMTOP, PARM7, TPR, XML
impropers	impropers	DATA, GSD, PSF, TOP, PRMTOP, PARM7, TPR, XML

Adding TopologyAttrs

Each of the attributes above can be added to a Universe if it was not available in the file with add_TopologyAttr().

add_TopologyAttr() takes two arguments:

• topologyattr : the singular or plural name of a TopologyAttr, or a MDAnalysis TopologyAttr object. This must already have been defined as a TopologyAttr (see Adding custom TopologyAttrs for an example of adding a custom topology attribute).

• values (optional) : if topologyattr is a string, the values for that attribute. This can be None if the attribute has default values defined, e.g. tempfactors.

In [1]: import MDAnalysis as mda

In [2]: from MDAnalysis.tests.datafiles import PSF

In [3]: psf = mda.Universe(PSF)

In [4]: hasattr(psf.atoms, 'tempfactors')
Out[4]: False

In [5]: psf.add_TopologyAttr('tempfactors')

In [6]: psf.atoms.tempfactors
Out[6]: array([0., 0., 0., ..., 0., 0., 0.])

One way to modify topology attributes is to simply replace them with add_TopologyAttr():

In [7]: psf.add_TopologyAttr('tempfactors', range(len(psf.atoms)))

In [8]: psf.atoms.tempfactors
Out[8]: 
array([0.000e+00, 1.000e+00, 2.000e+00, ..., 3.338e+03, 3.339e+03,
       3.340e+03])

The number of values provided should correspond with the “level” of the attribute. For example, B-factors are atomic-level information. However, residue names and residue ids apply to residues. See a table of attribute levels and default values for more information.

Modifying TopologyAttrs

Existing topology attributes can be directly modified by assigning new values.

In [9]: import MDAnalysis as mda

In [10]: from MDAnalysis.tests.datafiles import PDB

In [11]: pdb = mda.Universe(PDB)

In [12]: pdb.residues[:3].resnames
Out[12]: array(['MET', 'ARG', 'ILE'], dtype=object)

In [13]: pdb.residues[:3].resnames = ['RES1', 'RES2', 'RES3']

In [14]: pdb.residues[:3].atoms.resnames
Out[14]: 
array(['RES1', 'RES1', 'RES1', 'RES1', 'RES1', 'RES1', 'RES1', 'RES1',
       'RES1', 'RES1', 'RES1', 'RES1', 'RES1', 'RES1', 'RES1', 'RES1',
       'RES1', 'RES1', 'RES1', 'RES2', 'RES2', 'RES2', 'RES2', 'RES2',
       'RES2', 'RES2', 'RES2', 'RES2', 'RES2', 'RES2', 'RES2', 'RES2',
       'RES2', 'RES2', 'RES2', 'RES2', 'RES2', 'RES2', 'RES2', 'RES2',
       'RES2', 'RES2', 'RES2', 'RES3', 'RES3', 'RES3', 'RES3', 'RES3',
       'RES3', 'RES3', 'RES3', 'RES3', 'RES3', 'RES3', 'RES3', 'RES3',
       'RES3', 'RES3', 'RES3', 'RES3', 'RES3', 'RES3'], dtype=object)

Note

This method cannot be used with connectivity attributes, i.e. bonds, angles, dihedrals, and impropers.

Similarly to adding topology attributes with add_TopologyAttr(), the “level” of the attribute matters. Residue attributes can only be assigned to attributes at the Residue or ResidueGroup level. The same applies to attributes for Atoms and Segments. For example, we would get a NotImplementedError if we tried to assign resnames to an AtomGroup.

In [15]: pdb.residues[0].atoms.resnames = ['new_name']

NotImplementedErrorTraceback (most recent call last)
<ipython-input-15-0f99b0dc5f49> in <module>
----> 1 pdb.residues[0].atoms.resnames = ['new_name']
...
NotImplementedError: Cannot set resnames from AtomGroup. Use 'AtomGroup.residues.resnames = '

Default values and attribute levels

Topology information in MDAnalysis is always associated with a level: one of atom, residue, or segment. For example, indices is Atom information, resindices is Residue information, and segindices is Segment information. Many topology attributes also have default values, so that they can be added to a Universe without providing explicit values, and expected types. The table below lists which attributes have default values, what they are, and the information level.

Atom	AtomGroup	default	level	type
altLocs	altLoc	‘’	atom	<class ‘object’>
angles	angles	No default values	atom
aromaticities	aromaticity	False	atom	<class ‘bool’>
atomiccharges	atomiccharge	No default values	atom
atomnums	atomnum	No default values	atom
bonds	bonds	No default values	atom
chainIDs	chainID	‘’	atom	<class ‘object’>
chargegroups	chargegroup	No default values	atom
charges	charge	0.0	atom	<class ‘float’>
chiralities	chirality	No default values	atom	U1
cmaps	cmaps	No default values	atom
dihedrals	dihedrals	No default values	atom
elements	element	‘’	atom	<class ‘object’>
epsilon14s	epsilon14	0.0	atom	<class ‘float’>
epsilons	epsilon	0.0	atom	<class ‘float’>
formalcharges	formalcharge	0.0	atom	<class ‘int’>
gbscreens	gbscreen	0.0	atom	<class ‘float’>
icodes	icode	‘’	residue	<class ‘object’>
ids	id	continuous sequence from 1 to n_atoms	atom	<class ‘int’>
impropers	impropers	No default values	atom
masses	mass	0.0	atom	<class ‘numpy.float64’>
models	model	No default values	segment
molnums	molnum	No default values	residue	<class ‘numpy.int64’>
moltypes	moltype	‘’	residue	<class ‘object’>
names	name	‘’	atom	<class ‘object’>
nbindices	nbindex	0	atom	<class ‘int’>
occupancies	occupancy	0.0	atom	<class ‘float’>
radii	radius	0.0	atom	<class ‘float’>
record_types	record_type	‘ATOM’	atom	<class ‘object’>
resids	resid	continuous sequence from 1 to n_residues	residue	<class ‘int’>
resnames	resname	‘’	residue	<class ‘object’>
resnums	resnum	continuous sequence from 1 to n_residues	residue	<class ‘int’>
rmin14s	rmin14	0.0	atom	<class ‘float’>
rmins	rmin	0.0	atom	<class ‘float’>
segids	segid	‘’	segment	<class ‘object’>
solventradii	solventradius	0.0	atom	<class ‘float’>
tempfactors	tempfactor	0.0	atom	<class ‘float’>
type_indices	type_index	No default values	atom
types	type	‘’	atom	<class ‘object’>
ureybradleys	ureybradleys	No default values	atom

Topology objects

MDAnalysis defines four types of TopologyObject by connectivity:

• Bond

• Angle

• Dihedral

• ImproperDihedral

The value of each topology object can be calculated with value().

Each TopologyObject also contains the following attributes:

• atoms : the ordered atoms in the object

• indices : the ordered atom indices in the object

• type : this is either the ‘type’ of the bond/angle/dihedral/improper, or a tuple of the atom types.

• is_guessed : MDAnalysis can guess bonds. This property records if the object was read from a file or guessed.

Groups of these are held in TopologyGroups. The master groups of TopologyObjects are accessible as properties of a Universe. TopologyObjects are typically read from a file with connectivity information (see the supported formats here). However, they can be created in two ways: by adding them to a Universe, or by creating them from an AtomGroup. Bonds can be guessed based on distance and Van der Waals’ radii with AtomGroup.guess_bonds.

Adding to a Universe

As of version 0.21.0, there are specific methods for adding TopologyObjects to a Universe:

• add_bonds()

• add_angles()

• add_dihedrals()

• add_impropers()

These accept the following values:

• a TopologyGroup

• an iterable of atom indices

• an iterable of TopologyObjects

Prior to version 0.21.0, objects could be added to a Universe with add_TopologyAttr().

In [15]: hasattr(pdb, 'angles')
Out[15]: False

In [16]: pdb.add_TopologyAttr('angles', [(0, 1, 2), (2, 3, 4)])

In [17]: pdb.angles
Out[17]: <TopologyGroup containing 2 angles>

Both of these methods add the new objects to the associated master TopologyGroup in the Universe.

Creating with an AtomGroup

An AtomGroup can be represented as a bond, angle, dihedral angle, or improper angle TopologyObject through the respective properties:

• bond

• angle

• dihedral

• improper

The AtomGroup must contain the corresponding number of atoms, in the desired order. For example, a bond cannot be created from three atoms.

In [18]: pdb.atoms[[3, 4, 2]].bond

ValueErrorTraceback (most recent call last)
<ipython-input-21-e59c36ab66f4> in <module>
----> 1 pdb.atoms[[3, 4, 2]].bond
...
ValueError: bond only makes sense for a group with exactly 2 atoms

However, the angle Atom 2 —– Atom 4 —— Atom 3 can be calculated, even if the atoms are not connected with bonds.

In [18]: a = pdb.atoms[[3, 4, 2]].angle

In [19]: print(a.value())
47.770653826924175

These AtomGroup TopologyObjects are not added to the associated master TopologyGroup in the Universe.

Deleting from a Universe

As of version 0.21.0, there are specific methods for deleting TopologyObjects from a Universe:

• delete_bonds()

• delete_angles()

• delete_dihedrals()

• delete_impropers()

Topology-specific methods

A number of analysis and transformation methods are defined for AtomGroup, ResidueGroup, and SegmentGroup that require specific properties to be available. The primary requirement is the positions attribute. With positions, you can easily compute a center of geometry:

>>> u.atoms.center_of_geometry()
array([-0.04223882,  0.01418196, -0.03504874])

The following methods all require coordinates.

• bbox()

• bsphere()

• center()

• center_of_geometry()

• centroid()

• pack_into_box()

• rotate()

• rotate_by()

• transform()

• translate()

• unwrap()

• wrap()

Other methods are made available when certain topology attributes are defined in the Universe. These are listed below.

Method	Description	Requires
center_of_charge()	Center of (absolute) charge of (compounds of) the group .. math:: boldsymbol R = frac{sum_i vert q_i vert boldsymbol r_i} {sum_i vert q_i vert} where \(q_i\) is the charge and \(\boldsymbol r_i\) the position of atom \(i\) in the given MDAnalysis.core.groups.AtomGroup	charges
dipole_moment()	Dipole moment of the group or compounds in a group	charges
dipole_vector()	Dipole vector of the group	charges
quadrupole_moment()	Quadrupole moment of the group according to [1]	charges
quadrupole_tensor()	Traceless quadrupole tensor of the group or compounds	charges
total_charge()	Total charge of (compounds of) the group	charges
align_principal_axis()	Align principal axis with index axis with vector	masses
asphericity()	Asphericity	masses
center_of_mass()	Center of mass of (compounds of) the group .. math:: boldsymbol R = frac{sum_i m_i boldsymbol r_i}{sum m_i} where \(m_i\) is the mass and \(\boldsymbol r_i\) the position of atom \(i\) in the given MDAnalysis.core.groups.AtomGroup	masses
gyration_moments()	Moments of the gyration tensor	masses
moment_of_inertia()	Moment of inertia tensor relative to center of mass	masses
principal_axes()	Calculate the principal axes from the moment of inertia	masses
radius_of_gyration()	Radius of gyration	masses
shape_parameter()	Shape parameter	masses
total_mass()	Total mass of (compounds of) the group	masses