diff --git a/modules/mol/base/doc/entity.rst b/modules/mol/base/doc/entity.rst index f96926070f83b8c7a0047a6d1872e4cf5b3db1dc..5df0433cf8cbbe4551e681b1fe0d9f020316fce2 100644 --- a/modules/mol/base/doc/entity.rst +++ b/modules/mol/base/doc/entity.rst @@ -567,6 +567,7 @@ The Handle Classes The residue name is usually a str of 3 characters, e.g. `GLY` for glycine or `ALA` for alanine, but may be shorter, e.g. `G` for guanosine, or longer for structures loaded from formats other than PDB. + Also available as :meth:`GetName`. This property is read-only. To change the name of the residue, use :meth:`~EditorBase.RenameResidue`. @@ -626,12 +627,6 @@ The Handle Classes The total mass of this residue in Dalton. Also available as :meth:`GetMass`. :type: float - - .. attribute:: center_of_mass - - Center of mass. Also available as :meth:`GetCenterOfMass` - - :type: :class:`~ost.geom.Vec3` .. attribute:: center_of_atoms @@ -640,6 +635,12 @@ The Handle Classes :type: :class:`~ost.geom.Vec3` + .. attribute:: center_of_mass + + Center of mass. Also available as :meth:`GetCenterOfMass` + + :type: :class:`~ost.geom.Vec3` + .. attribute:: chain The chain this residue belongs to. Read-only. Also available as @@ -814,46 +815,83 @@ The Handle Classes :returns: Whether the switch was successful (e.g. False if no such group exists) + .. method:: GetName() + + See :attr:`name` + .. method:: GetQualifiedName() See :attr:`qualified_name` + .. method:: GetNumber() + + See :attr:`number` + + .. method:: GetOneLetterCode() + + See :attr:`one_letter_code` + .. method:: GetAtomList() See :attr:`atoms` - .. method:: IsPeptideLinking() + .. method:: GetBounds() - See :attr:`peptide_linking` + See :attr:`bounds` - .. method:: IsNucleotideLinking() + .. method:: GetMass() + + See :attr:`mass` - See :attr:`nucleotide_linking` - - .. method:: GetChain() - - See :attr:`chain` - .. method:: GetCenterOfAtoms() - + See :attr:`center_of_atoms` - + .. method:: GetCenterOfMass() - + See :attr:`center_of_mass` - + + .. method:: GetChain() + + See :attr:`chain` + .. method:: GetPhiTorsion() - + See :attr:`phi_torsion` - + .. method:: GetPsiTorsion() - + See :attr:`psi_torsion` - + + .. method:: GetChemClass() + + See :attr:`chem_class` + .. method:: GetChemType() - + See :attr:`chem_type` + .. method:: GetSecStructure() + + See :attr:`sec_structure` + + .. method:: IsLigand() + SetIsLigand() + + See :attr:`is_ligand` + + .. method:: IsProtein() + + See :attr:`is_protein` + + .. method:: IsPeptideLinking() + + See :attr:`peptide_linking` + + .. method:: IsNucleotideLinking() + + See :attr:`nucleotide_linking` + .. method:: GetIndex() See :attr:`index` @@ -871,6 +909,14 @@ The Handle Classes See :attr:`valid` + .. method:: GetNext() + + See :attr:`next` + + .. method:: GetPrev() + + See :attr:`next` + .. class:: AtomHandle @@ -1808,68 +1854,39 @@ The View Classes :type: :class:`ResidueHandle` .. attribute:: name + qualified_name + number + one_letter_code + bounds + mass + center_of_atoms + center_of_mass + phi_torsion + psi_torsion + chem_class + chem_type + sec_structure + is_ligand + is_protein + peptide_linking + nucleotide_linking + central_atom + central_normal + valid + next + prev + + See the respective attributes in :class:`ResidueHandle`. - The residue name is usually a str of 3 characters, e.g. `GLY` for - glycine or `ALA` for alanine, but may be shorter, e.g. `G` for guanosine, - or longer for structures loaded from formats other than PDB. - - This property is read-only. To change the name of the residue, use - :meth:`~EditorBase.RenameResidue`. - - .. attribute:: qualified_name - - See :meth:`~ResidueHandle.qualified_name`. - Also available as :meth:`GetQualifiedName`. - - .. attribute:: number - - The number of this residue. The residue number has a numeric part and an - insertion-code. This property is read-only. Also available as - :meth:`GetNumber`. - - :type: :class:`ResNum` - - .. attribute:: one_letter_code - - For amino acids, and nucleotides the `one_letter_code` is an alpha-numeric - character. For unknown or more *exotic* residues, the one letter code is set - to '?'. - - **Example** - - This code-snippet shows how to get the sequence string from a list of - residues. - - .. code-block:: python - - print(''.join([r.one_letter_code for r in chain.residues])) - - :type: str - - .. attribute:: bounds - - Axis-aligned bounding box of the residue view. Read-only - - :type: :class:`ost.geom.AlignedCuboid` - - .. attribute:: mass - - The total mass of this residue in Dalton. Also available as :meth:`GetMass`. - - :type: float - - .. attribute:: center_of_mass + .. attribute:: atoms - Center of mass. Also available as :meth:`GetCenterOfMass` + Get list of all atoms of this residue included in the view. + To access a single atom, use + :meth:`FindAtom`. - :type: :class:`~ost.geom.Vec3` + This property is read-only. Also available as :meth:`GetAtomList` - .. attribute:: center_of_atoms - - Center of atoms (not mass weighted). Also available as - :meth:`GetCenterOfAtoms`. - - :type: :class:`~ost.geom.Vec3` + :type: :class:`AtomViewList` (list of :class:`AtomView`) .. attribute:: chain @@ -1878,15 +1895,6 @@ The View Classes :type: :class:`ChainView` - .. attribute:: atoms - - Get list of all atoms of this residue. To access a single atom, use - :meth:`FindAtom`. - - This property is read-only. Also available as :meth:`GetAtomList` - - :type: :class:`AtomHandleList` (list of :class:`AtomHandle`) - .. attribute:: index Residue index (starting at 0) within chain view. @@ -1904,13 +1912,32 @@ The View Classes See :attr:`handle` - .. method:: GetQualifiedName() - - See :attr:`qualified_name` - - .. method:: GetMass() - - See :attr:`mass` + .. method:: GetName + GetQualifiedName + GetNumber + GetOneLetterCode + GetBounds + GetMass + GetCenterOfAtoms + GetCenterOfMass + GetPhiTorsion + GetPsiTorsion + GetChemClass + GetChemType + GetSecStructure + IsLigand + SetIsLigand + IsProtein + IsPeptideLinking + IsNucleotideLinking + GetCentralAtom + SetCentralAtom + GetCentralNormal + IsValid + GetNext + GetPrev + + See the respective methods in :class:`ResidueHandle`. .. method:: GetChain() @@ -1925,14 +1952,6 @@ The View Classes :type atom_name: str :rtype: :class:`AtomView` - .. method:: GetIndex() - - See :attr:`index` - - .. method:: GetCenterOfMass() - - See :attr:`center_of_mass` - .. method:: IsAtomIncluded(atom_handle) Returns true if the given atom is part of the view, false if not. @@ -1941,10 +1960,6 @@ The View Classes :type atom_handle: :class:`AtomHandle` :rtype: bool - .. method:: GetGeometricCenter() - - See :attr:`geometric_center` - .. method:: AddAtom(atom_handle[, flags]) Add atom to the view. @@ -1955,13 +1970,17 @@ The View Classes :type flags: :class:`int` / :class:`ViewAddFlag` :rtype: :class:`AtomView` - .. method:: GetCenterOfAtoms() - - See :attr:`center_of_atoms` - .. method:: GetAtomList() See :attr:`atoms` + + .. method:: GetIndex() + + See :attr:`index` + + .. method:: GetGeometricCenter() + + See :attr:`geometric_center` .. method:: Select(query, flags=0)