Selection language

Chemfiles selection language allows to select some atoms in a Frame matching a set of constraints. For examples, atom: name H and x > 15 would select all single atoms whose name is H and x coordinate is bigger than 15.

Chemfiles selections differs from the well-known VMD selections by the fact that they are multiple selections: we can select more than one atom at once. All selections starts with a context, indicating the number of atoms we are selecting, and the relation between these atoms. Existing contextes are atoms or one, pairs or two, three and four to select one, two, three or four independent atoms; and bonds, angles and dihedrals for two, three or four bonded atoms.

A selection is built using a context and a set of constraints separated by a colon. For example, atoms: name == H will select all atoms whose name is H. angles: name(#2) == O and distance(#1, #3) < 1.5 will select all sets of three bonded atoms forming an angle such that the name of the second atom is O and the distance between the first and the third atom is less than 1.5.

These constraints are created using selectors. Selectors are small functions which can be applied to one or more atoms. The name, mass and z selectors are applied to one atom and give the name, the mass and the z coordinate of this atom. Other selectors can be applied to two or more atoms, like distance or angle. When using a selection with more than one atom, selectors refers to the different atoms with the #1, #2, #3 or #4 variables: name(#3) will give the name of the third atom, and so on. Then we compare the selector result for a given atom with a value, either from another selector — name(#1) != name(#2) — or a literal value — mass(#2) < 4. The comparison operators are == (equals); != (not equals); < (less than), <= (less or equals); > (more than); and >= (more or equals).

Finally, constraints are combined with boolean operators. The and operator is true if both side of the expression are true; the or operator is true if either side of the expression is true; and the not operator reverse true to false and false to true. name(#1) == H and not x(#1) < 5.0 and (z(#2) < 45 and name(#4) == O) or name(#1) == C are complex selections using booleans operators.

In order to remove ambiguity when using multiple boolean operations, selections should use parentheses. If no parentheses are present, all operators will be treated as left-associatives.


The following selectors are implemented in chemfiles:

  • all: select all the atoms;
  • none: select none of the atoms;
  • type: select atoms based on their type;
  • name: select atoms based on their name. Some formats store both an atomic name (H3) and an atom type (H), this is why you can use two different selectors depending on the actual data;
  • index: select atoms based on their index in the frame;
  • resname: select atoms based on their residue name. An atom without residue information will never be selected.
  • resid: select atoms based on their residue name. An atom without residue information will never be selected.
  • mass: select atoms based on their mass;
  • x, y and z: select atoms based on their position cartesian components;
  • vx, vy and vz: select atoms based on their velocity cartesian components;

Additional selectors ideas are welcome if they cannot be created easily from a combinaison of the above. If you don’t know if your selector idea can be created from a combinaison, just ask!


This multiple selection language can be a bit verbose for simpler cases, so it is sometimes allowed to remove parts of the selection. First, in the atom context, the #1 variable is optional, and atom: name(#1) == H is equivalent to atom: name == H.

Then, if no context is given, the atom context is used. This make atom: name == H equivalent to name == H.

And finally, the == comparison operator is the default one if no operator is precised. This means that we can write name H instead of name == H.

At the end, using all these elisions rules, atom: name(#1) == H or name(#1) == O is equivalent to name H or name O; and bond: name(#1) == C and mass(#2) == 4.5 is equivalent to bond: name(#1) C and mass(#2) 4.5.