From 117bf4ba1b93abc96e4b77388d88222fd2a6bef6 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 16 May 2019 14:53:58 +0200
Subject: [PATCH] document restrictions of PDB format causing exceptions to be
thrown in SavePDB
---
modules/io/doc/io.rst | 4 +++-
modules/io/pymod/__init__.py | 9 +++++++++
2 files changed, 12 insertions(+), 1 deletion(-)
diff --git a/modules/io/doc/io.rst b/modules/io/doc/io.rst
index 0b5bbc7bb..35e71011f 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 302b8fb4f..70a196663 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]
--
GitLab