label

Python operations available from the label module, used to create, show/hide, and delete labels for atoms, bonds, angles, or dihedrals.

• ATOM, BOND, ANGLE, DIHEDRAL: Label types defined by the label module, for use as the first argument to the add, listall, show, hide, and delete methods.

• add(type, molids, atomids): Create a label of the given type. molids and atomids must be tuples containing 1, 2, 3, or 4 integers for ATOM, BOND, ANGLE, or DIHEDRAL labels, respectively. If the label already exists, no action is performed. Returns a dict corresponding to the referenced label that can be used in the show(), hide(), delete(), and getvalues() methods.

• listall(type): Returns a list of labels of the given type. The elements of the list are python dictionary objects, with the following keys: molid, atomid, value, on. The values for molid and atomid are tuples containing the molecule id and atom id for the label. value is the numerical value of the geometry label, or zero for ATOM labels. on is 1 if the label is shown, and 0 if the label is hidden.

• show(type, label): Turn the given label on. label must be a dictionary containing molid and atomid keys whose values are tuples. If the tuples match the molecule ids and atom ids of the atoms in an existing label, the label will be turned on. Raises ValueError if the label does not exist.

• hide(type, label): Turn the given label off. label must be a dictionary containing molid and atomid keys whose values are tuples. If the tuples match the molecule ids and atom ids of the atoms in an existing label, the label will be turned off. Raises ValueError if the label does not exist.

• delete(type, label): Delete the given label. label must be a dictionary containing molid and atomid keys whose values are tuples. If the tuples match the molecule ids and atom ids of the atoms in an existing label, the label will be deleted. Raises ValueError if the label does not exist.

• getvalues(type, label): Returns a list of values of the given label for each coordinate frame in the label. If the atoms in the label belong to different molecules, only the coordinates of the first molecule will be cycled. If the labels don't have values (like atom labels), None is returned.