Tutorial:Selecting subsets of atoms

NOTE: TUTORIAL WRITING IN PROGRESS DO NOT FOLLOW THIS

This is an example on how to select atoms and residues with MSL, following the example program example_selecting_atoms_and_residues.cpp in the examples/ subdirectory.

Complete source of example_selecting_atoms_and_residues

Background

MSL objects can be selected if they inherit the "Selectable" object.

            Selection By Name:

Can select based on selection flags that are inside each Atom. By default every atom has an "all" selection flag set.

You can create selection flags for atoms by: 1. Using Atom object: a.setSelectionFlag("foobar") 2. Using AtomSelection object: as.select("foobar, chain A")

Selection By Property: Chain A: as.select("chain A")

To compile

% make bin/example_selecting_atoms_and_residues

To run the program

Go to the main directory and run the command (note, the location of the exampleFiles subdirectory needs to be provided as an argument)

% bin/example_selecting_atoms_and_residues exampleFiles

Program description

• Read a PDB file.

60	System container;
61	if (!container.readPdb(file)) {
		// reading failed, error handling code here
68	}

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