diff --git a/modules/io/doc/io.rst b/modules/io/doc/io.rst index 0b5bbc7bba0c31a0e1b06e1ab6dc7902404e8684..35e71011fc05d1acbf7831df4620a6c15d321b38 100644 --- a/modules/io/doc/io.rst +++ b/modules/io/doc/io.rst @@ -144,12 +144,14 @@ file: .. function:: EntityToPDBStr(ent, profile=IOProfile()) - Return entity as a string in PDB format. + Return entity as a string in PDB format. :param entity: The :class:`~ost.mol.EntityHandle` or :class:`~ost.mol.EntityView` :param profile: The IO Profile to read the entity with. For more information on the IO Profiles available, see :doc:`profile`. + :raises: IOException if the restrictions of the PDB format are not satisfied + (see :meth:`ost.io.SavePDB`) :rtype: string. diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py index 302b8fb4f86949de8ab7f5ec63b7e2ee9bb58ae7..70a196663eb5c0ef6b7acd9396cb4f1ff610de4b 100644 --- a/modules/io/pymod/__init__.py +++ b/modules/io/pymod/__init__.py @@ -184,6 +184,15 @@ def SavePDB(models, filename, dialect=None, pqr=False, profile='DEFAULT'): :param models: The entity or list of entities (handles or views) to be saved :param filename: The filename :type filename: string + :raises: IOException if the restrictions of the PDB format are not satisfied + (with the exception of atom numbers, see above): + + * Chain names with more than one character + * Atom positions with coordinates outside range [-999.99, 9999.99] + * Residue names longer than three characters + * Atom names longer than four characters + * Numeric part of :class:`ost.mol.ResNum` outside range [-999, 9999] + * Alternative atom indicators longer than one character """ if not getattr(models, '__len__', None): models=[models]