Atom Selection DSL


MDTaj’s trajectory analysis functions use 0-based arrays of “atom indices” to refer to subsets or groups of atoms in trajectories. To generate these index arrays, MDTraj includes a powerful text-based atom selection domain-specific language operating on the Topology. The following are all valid selection queries:"water")"resSeq 35")"water and name O")"mass 5.5 to 20")"resname =~ 'C.*'")"protein and (backbone or resname ALA)")

These queries return a numpy array of integers containing the indices of the matching atoms. Equivalent python code for every selection expression can be generated using Topology.select_expression.

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

Keywords and Grammar


MDTraj recognizes the following keywords. Each keyword maps directly to a property on the MDTraj topology object’s Atom/Residue/Chain tree.

Keyword Synonyms Type Description
all everything bool Matches everything
none nothing bool Matches nothing
backbone is_backbone bool Whether atom is in the backbone of a protein residue
sidechain is_sidechain bool Whether atom is in the sidechain of a protein residue
protein is_protein bool Whether atom is part of a protein residue
water is_water, waters bool Whether atom is part of a water residue
name   str Atom name
index   int Atom index (0-based)
n_bonds   int Number of bonds this atom participates in
type element, symbol str 1 or 2-letter chemical symbols from the periodic table
mass   float Element atomic mass (daltons)
residue resSeq int Residue Sequence record (generally 1-based, but depends on topology)
resid resi int Residue index (0-based)
resname resn str Residue name
rescode code, resc` str 1-letter residue code
chainid   int Chain index (0-based)


Integer, floating point, and string literals are also parsed. Both single-quoted, strings, double-quoted strings, and bare words are also parsed as string literals.

# The following queries are equivalent"symbol == O")"symbol == 'O'")'symbol == "O"')


Standard boolean operations (and, or, and not) as well as their C-style aliases (&&, ||, !) are supported. The expected logical operators (<, <=, ==, !=, >=, >) are also available, as along with their FORTRAN-style synonyms (lt, le, eq, ne, ge, gt).

A regular-expression matching operator, =~, is available. For example, to match any of the names 'C1', 'C2', 'C3', 'C4', you can use the following query. The regular expression syntax is just the native python Regex syntax"name =~ 'C[1-4]'")

An implicit equality relation is implied between adjacent expressions

# The following queries are equivalent"resid 35")"resid == 35")

Range queries

Range queries are also supported. The range condition is an expression of the form <expression> <low> to <high>, which resolves to <low> <= <expression> <= <high>. For example

# The following queries are equivalent"resid 10 to 30")"(10 <= resid) and (resid <= 30)")


MDTraj atom selection DSL lets users specify an expression which operates on a single Atom and return a bool, which is used subsequently as the predicate for a filter expression. The expressions compile to Python bytecode, and are then executed directly against the topology object in the python VM.

This is done in two steps: first, query strings are parsed according to a grammar defined using PyParsing. The parse tree is traversed, and used to construct an abstract syntax tree corresponding to the equivalent Python atom selection expression (e.g. Topology.select_expression).