MSL Objects

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Molecular representation objects

MSL contains two object for representing a macromolecule: the AtomContainer and the System.


  • The AtomContainer is a simple, light containers for the molecules represented internally just as an array of Atom objects.


  • The System is a structured, hierarchical representation of the molecules, more complex, powerful object than the AtomContiner, supports energy calculations. It contains Chain objects and a whole hierarchy all the way to the Atom and its coordinates.
    • The Chain: a polypeptide chain. Takes a letter as an identifier ("A", "B") as in a PDB file. It contains Position objects
      • The Position: a position in the Chain (i.e. 37 in a PDB file). It contains Residue objects (also called identities). It may contain multiple alternative identities (ILE, ALA, etc) but only one is active at the time.
        • The Residue: a specific residue type (i.e. "ALA", "LEU"), also referred as "identity". It contains AtomGroups. The AtomGroup contains Atom objects.
          • The AtomGroup: group of atoms, generally used when MSL reads the topology of a macromolecule from CHARMM input files (groups in CHARMM are sets of atoms that sum to integer charge).
            • The Atom: an atom. It has a name ("CA", "CB"), element, and coordinates (CartesianPoint objects). Atoms may have multiple alternative cordinates, but only one active at the time.
              • The CartesianPoint: not strictly part of the molecular representation but the CartesianPoint (the coordinates) is at the bottom of the object hierarchy


Geometry

Selection


Energetics

SASA

Molecule I/O

Rotamer library management



To be classified

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