diff --git a/modules/mol/base/doc/entity.rst b/modules/mol/base/doc/entity.rst index 6fcaf9834be7fa0e877568403ea9923c33265197..b770af8157fdee352ccc48ee32b8e042fdc312f2 100644 --- a/modules/mol/base/doc/entity.rst +++ b/modules/mol/base/doc/entity.rst @@ -508,15 +508,16 @@ The Handle Classes .. attribute:: chem_class - The chemical class of a residue is used to broadly categorize residues based - on their chemical properties. For example, peptides belong to the + The chemical class of a residue is used to broadly categorize residues based + on their chemical properties. For example, peptides belong to the `L_PEPTIDE_LINKING` or `D_PEPTIDE_LINKING` classes. .. attribute:: chem_type The chemical type of a residue is a classification of all compounds obtained from the PDB component dictionary. For example, ions belong to the - class `ChemType::IONS`, amino acids to `ChemType::AMINOACIDS`. + class `ChemType::IONS`, amino acids to `ChemType::AMINOACIDS`. The type is + only properly set if a compund library is used. .. attribute:: sec_structure @@ -529,6 +530,10 @@ The Handle Classes most likely not be set properly for all except PDB files coming from pdb.org. + .. attribute:: index + + Residue index (starting at 0) within chain. + .. method:: FindAtom(atom_name) Get atom by atom name. See also :attr:`atoms` @@ -544,6 +549,12 @@ The Handle Classes Get list of all atoms of this residue. To access a single atom, use :meth:`FindAtom`. + + .. method:: IsPeptideLinking() + + :return: True, if residue can form peptide bonds (determined based on + :attr:`chem_class` set when loading the structure). + :rtype: :class:`bool` .. method:: GetChain() @@ -568,6 +579,10 @@ The Handle Classes .. method:: GetChemType() See :attr:`chem_type` + + .. method:: GetIndex() + + See :attr:`index` .. class:: AtomHandle @@ -668,6 +683,10 @@ The Handle Classes :type: list of :class:`bond handles<BondHandle>` + .. attribute:: index + + Atom index (starting at 0) within entity. + .. method:: FindBondToAtom(other_atom) Finds and returns the bond formed between this atom and `other_atom`. If no @@ -731,7 +750,7 @@ The Handle Classes .. method:: GetIndex() - Returns the index of the atom. + See :attr:`index` :rtype: int @@ -1444,6 +1463,10 @@ The View Classes :type: :class:`AtomViewList` + .. attribute:: index + + Residue index (starting at 0) within chain view. + .. method:: RemoveAtom(atom_view) Remove atom from residue and all associated bonds. If the atom is not part diff --git a/modules/mol/base/doc/query.rst b/modules/mol/base/doc/query.rst index e47085dcb510579045ab6b25b8b9d6fee15419c3..c33b462e0795f1f24540e79953dd2c2e4b2f8f9c 100644 --- a/modules/mol/base/doc/query.rst +++ b/modules/mol/base/doc/query.rst @@ -175,36 +175,40 @@ The following properties may be used in predicates. The type is given for each p Properties of Chains ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - **cname/chain** (str) :attr:`Chain name<ChainHandle.name>` Properties of Residues ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - **rname** (str): :attr:`Residue name<ResidueHandle.name>` -**rnum** (int): :attr:`Residue number<ResidueHandle.number>`. Currently only the numeric part is honored. +**rnum** (int): :attr:`Residue number<ResidueHandle.number>`. Currently only the +numeric part is honored. -**rtype** (str): Residue type as given by the DSSP code, i.e. H for helix, E for extended. - -**rindex** (int): :attr:`Index<ResidueHandle.index>` of residue in chain. This -index is the same for views and handles. +**rtype** (str): Residue type as given by the DSSP code (e.g. "H" for alpha +helix, "E" for extended), "helix" for all helix types, "ext" or "strand" for +all beta sheets or "coil" for any type of coil. -**ishetatm** (bool): Whether the atom is a :attr:`heterogenous<AtomHandle.is_hetatm>` atom. +**rindex** (int): :attr:`Index<ResidueHandle.index>` of residue handle in chain. +This index is the same for views and handles. -**peptide** (bool): Whether the residue is a :meth:`peptide <ResidueHandle.IsPeptideLinking>`. +**peptide** (bool): Whether the residue is :meth:`peptide linking +<ResidueHandle.IsPeptideLinking>`. + +**protein** (bool): Whether the residue is considered to be part of a protein. +This is set when loading a structure if the residue forms a feasible peptide +bond to the previous or next residue. **rbfac** (float): average B (temperature) factor of residue -**ligand** (bool) Whether the residue is a ligand. For official PDB files, the ligand property is set based on HET records. +**ligand** (bool) Whether the residue is a :meth:`ligand +<ResidueHandle.is_ligand>`. **water** (bool) Whether the residue is water. Properties of Atoms ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - **aname** (str): :attr:`Atom name<AtomHandle.name>` **ele** (str): :attr:`Atom element<AtomHandle.element>` @@ -219,6 +223,14 @@ Properties of Atoms **z** (float): :attr:`Z<AtomHandle.pos>` coordinate of atom. +**aindex** (int): :attr:`Atom index<AtomHandle.index>` + +**ishetatm** (bool): Whether the atom is a :attr:`heterogenous +atom<AtomHandle.is_hetatom>`. + +**acharge** (float): :attr:`Atom charge<AtomHandle.charge>` + + Query API documentation --------------------------------------------------------------------------------