diff --git a/modules/conop/doc/compoundlib.rst b/modules/conop/doc/compoundlib.rst index bf14500361e7aafcb2060df321e8592fd8054fff..f88f04709873fa060b1ccc481a2e3f0b100eca32 100644 --- a/modules/conop/doc/compoundlib.rst +++ b/modules/conop/doc/compoundlib.rst @@ -19,6 +19,20 @@ latest compound definitions, follow :ref:`these instructions <mmcif-convert>` to build the compound library manually. +.. function:: GetDefaultLib() + + :return: Default compound library set by :func:`SetDefaultLib`. If you got + OpenStructure as a bundle or you :ref:`compiled <cmake-flags>` it + with a specified ``COMPOUND_LIB`` flag, this will return a compound + library when executing scripts with ``ost``. + :rtype: :class:`CompoundLib` + +.. function:: SetDefaultLib(lib) + + :param lib: Library to be set as default compound library. + :type lib: :class:`CompoundLib` + + .. class:: CompoundLib .. staticmethod:: Load(database, readonly=True) @@ -69,19 +83,15 @@ build the compound library manually. .. method:: GetOSTVersionUsed() - reads out ost_version_used from the table chemlib_info. - - :returns: a version string - - :rtype: :class:`String` + :return: OST version (ost_version_used from the table chemlib_info) + :rtype: :class:`str` .. method:: GetCreationDate() - reads out creation_date from the table chemlib_info. + :return: creation date (creation_date from the table chemlib_info) + :rtype: :class:`str` - :returns: a date string (Py), a Date (C++) - :rtype: :class:`String` (Py), :class:`Date` .. class:: Compound Holds the description of a chemical compound, such as three-letter-code, and diff --git a/modules/doc/install.rst b/modules/doc/install.rst index 759d7392fc90283a44e881b4ee9eadde45d81de8..e4970bb541d46c19b19b8743958977e9f81cb127 100644 --- a/modules/doc/install.rst +++ b/modules/doc/install.rst @@ -118,6 +118,8 @@ On Windows you have to explicitly set the build generator to "Visual Studio 9 20 cmake -G"Visual Studio 9 2008" +.. _cmake-flags: + Flags to Control the Dependencies ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -141,7 +143,8 @@ By default, `CMake <http://cmake.org>`_ searches the standard directories for de of a certain residue or connectivities between atoms etc. The :doc:`compound library <conop/compoundlib>` itself is created from the component dictionary by calling the OpenStructure chemdict_tool. - By default this is switched off. + By default this is switched off but it is highly recommended to provide a + compound library to use all features of OpenStructure. * `COMPILE_TMTOOLS` will activate bindings for TMAlign and TMScore, which are then available at python level. This option requires a Fortran compiler.