RegionBuilder
- class QMzyme.RegionBuilder.RegionBuilder(name, atom_group=None, universe=None)
RegionBuilder is a module for creating QMzymeRegion directly from MDAnalysis Universe. The region created wtih RegionBuilder gets integrated to the QMzymeModel with same Universe. If there is no QMzymeModel with same universe, it remains as a stand-alone QMzymeRegion. This class can be used to create QMzymeRegion directly from separate MDAnalysis universe without needing to make QMzymeModel, with MDAnalysis selection nomenclature (e.g. import_region).
- Parameters:
name (str, required) -- Name of the region that will be created.
atom_group (str, required) -- Selection of atoms from MDAnalysis universe with MDAnalysis selection nomenclature.
universe (MDAnalysis.Universe) -- MDAnalysis universe object to select and acquire the region from.
- Returns:
Resulting QMzymeRegion from the atom_group() selection.
- Return type:
- property n_residues
- Returns:
Number of residues wtihin the region
- Return type:
int
- property n_atoms
- Returns:
Number of atoms wtihin the region
- Return type:
int
- init_atom_group(atom_group)
It is assumed that the atoms in the selection are already unique.
- init_atom(atom, uniquify=True)
- uniquify_atom(atom_props)
- get_atom_properties(atom: _Atom)
- get_region()