PROFASI  Version 1.5
ProFASi PDB handling: Selections and Filters

Selecting parts of one or more chains

A selection is a set of residues upon which some operation is to be performed. In its most simple form, it is a contiguous range of residues, say, the first to the tenth residue of a chain( with a chain label "A"). This selection can be conveniently written as "A,1,10". A simple selection in PROFASI is always of this form: a chain label character and two residue indices, separated by commas.

A selection may consist of non-contiguous regions. Say, the residues 1-10 like above, and residues 26-35. Such compound selections are written by joining simple selections with a colon (":") mark in between. In this case, it would be "A,1,10:A,26,35". A compound selection can have segments of different chains together. For instance, "A,1,10:B,1,10" means the object formed by taking the residues 1-10 of chains A and B together. A selection of an entire chain is done by omiting the residue range. That is, a selection string "A", means the entire chain A. Also, "A,10" means residues 10 through last, and "A,,19" means residues first available through to 19.

In residue selections, the range indicated is assumed to be inclusive on both ends. That is, "A,1,5" means residues 1,2,3,4,5 in chain A.

The residue indices in the range are strings rather than integers. So, if residues 10,11, and 12 are missing in a PDB file, a selection "A,8-15" selects residues 8,9, 13,14,15. If there are two extra residues between 10 and 11, called 10A and 10B in the PDB file, the same selection will pick 8,9,10,10A,10B,11,12,13,14,15.

Filters: choosing a limited set of atoms for an operation

It is often necessary to select a certain kind of atom, like all C_alpha atoms, and do something with them. The concept of "selections", as described in Selecting parts of one or more chains , only applies to ranges of residues. The selection of atoms based on their attributes is done with "filters".

A filter is a criterion that decides whether or not an atom is to be included in the selection.

In an application program, the interface to the filters is intuitive. There are inclusion filters and exclusion filters. The simplest kind of filters work with one single attribute of the atom. It is best to explain using a few examples...

Filters can be combined. To select all C_alpha and C_beta atoms, one puts the inclusion filters together: "+CA+CB". To select all heavy atoms but not sulfur atoms, one uses "+HV-@S". The facility to combine any number of inclusion and exclusion filters provides a way to make very complicated selection criteria on the fly.

In PROFASI, filters are implemented as "predicates" of prf::AtomDescriptor objects. A predicate is a functional that acts on one type of object and returns either true or false. PROFASI contains a composite capable predicate class in CompositePredicate . That is, if you have a predicate, p, to select C_alpha atoms; and another, q, to select C_beta atoms, you can combine them with p||q, and create a new predicate to select an atom if it is either C_alpha or C_beta. Predicates can be combined with "or", "and" and "xor" operations, and they can be negated. This allows very complex inclusion or exclusion criteria to be built up.

See Also
MimiqA : A swiss army knife for RMSD calculations

PROFASI: Protein Folding and Aggregation Simulator, Version 1.5
© (2005-2016) Anders Irbäck and Sandipan Mohanty
Documentation generated on Mon Jul 18 2016 using Doxygen version 1.8.2