diff --git a/CHANGELOG b/CHANGELOG index b50334fa756a8c72a1005cf265e55e83c92f4ed9..11de4c2e7e1f23520de4dd278d4241fcb400866d 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -5,20 +5,7 @@ Changelog ================================================================================ -Changes in Release 0.1 +Release 1.0 -------------------------------------------------------------------------------- - * initial setup of the CMake build system - * first idea of the documentation system - * meld included from SMNG as first module (to be modified/ renamed) - -Changes in Release 0.2 --------------------------------------------------------------------------------- - * added html documentation to repository - * meld renamed to rawmodel - -Changes in Release 0.3 (to be released) -------------------------------------------------------------------------------- - * merged argcheck into the helper module - * rawmodel renamed to modelling and including high-level modelling functions - -.. LocalWords: Changelog reStructuredText changelog txt + * initial release of ProMod3 + \ No newline at end of file diff --git a/doc/buildsystem.rst b/doc/buildsystem.rst index b90f9f10ba78b33ccbfe3f476c74c63e2fdba4c6..1e584dc22a886bca594ccd9c28a6a50851420c8a 100644 --- a/doc/buildsystem.rst +++ b/doc/buildsystem.rst @@ -7,16 +7,16 @@ Building |project| Dependencies -------------------------------------------------------------------------------- |project| is build on top of |ost_l|_ (|ost_s|), requiring at least version -1.4. |ost_s| must be configured and compiled with ``ENABLE_MM=1`` to use |openmm|_. +1.5. |ost_s| must be configured and compiled with ``ENABLE_MM=1`` to use |openmm|_. To create the build system, |cmake|_ is required in version 2.8.7 or higher. |python|_ works well from version 2.7. For |ost_s| and the |C++| bit of |project|, |boost|_ is required in version 1.47.0 (the same as used for |ost_s|). Also |eigen3|_ and |lapack|_ are needed. To build -documentation, |sphinx|_ 1.2b1 is used. +documentation, |sphinx|_ 1.2b1 is required. The currently (Nov. 2015) preferred versions are: -* |ost_s|_ 1.4 +* |ost_s|_ 1.5 * |openmm|_ 6.1 * |cmake|_ 2.8.12 * |python|_ 2.7.5 diff --git a/doc/conf.py.in b/doc/conf.py.in index 737213b7e04c103165ffba73745b56b428dd9e97..f9a16c1468930528a509f9d31cb1015e354e200a 100644 --- a/doc/conf.py.in +++ b/doc/conf.py.in @@ -56,7 +56,7 @@ master_doc = 'index' # General information about the project. project = u'ProMod3' -copyright = u'2015, Bienchen'# pylint: disable=redefined-builtin +copyright = u'2016, Bienchen'# pylint: disable=redefined-builtin # The version info for the project you're documenting, acts as replacement for # |version| and |release|, also used in various other places throughout the @@ -262,10 +262,12 @@ intersphinx_mapping = {'python': ('@PYTHON_DOC_URL@', None), 'openstructure': ('@OST_DOC_URL@', None)} # -- ProMod3 specific configuration -------------------------------------------- + extlinks = {'py_docs' : ('@PYTHON_DOC_URL@/%s', 'Python documentation'), 'ost_docs' : ('@OST_DOC_URL@/%s', 'OpenStructure documentation')} + # The _nameattr is a bit ugly: we want to have __name__ formatted as Python # attribute but Sphinx does not go with calling :attr: inside extlinks. To keep # the Python url prefix, we define sth here. Same holds for _mainattr. But this @@ -293,6 +295,10 @@ rst_epilog = """ .. |pep8| replace:: PEP 8 .. _pep8: https://www.python.org/dev/peps/pep-0008/ """ % project + +# increase default timeout (5s) for linkcheck +linkcheck_timeout = 15.0 + # in some versions of sphinx, doctest invokes doctest_path AFTER executing code doctest_global_setup = """ import sys diff --git a/doc/developers.rst b/doc/developers.rst index 2c4a920b9f8005e7f84f5e8787e98b31b7c23002..819a1e7010bc6f13ba836049fdf992a6966c6784 100644 --- a/doc/developers.rst +++ b/doc/developers.rst @@ -1,23 +1,15 @@ Documentation For Developers =============================================================================== -.. give an intro on what will be stored here -.. topics: how to create a new module, how to do doc (rst_epillog), - little bit on doctest & linkcheck, unit tests, directory structure + +This section is for developers that wish to extending the functionality of +|project|. It describes helper classes for development and how to contribute +new features. Contents: .. toctree:: :maxdepth: 2 - gettingstarted - core/setcompoundschemlib - core/index - modelling/index - loop/index - sidechain/index - actions/index_dev - buildsystem contributing + actions/index_dev cmake/index - -.. todolist:: diff --git a/doc/gettingstarted.rst b/doc/gettingstarted.rst index 696d3827d343aadf28d13eae1f96e50d40994ceb..c2e78bfa3417e950c62888a52b402a983485c17c 100644 --- a/doc/gettingstarted.rst +++ b/doc/gettingstarted.rst @@ -5,9 +5,8 @@ Get and Run |project| -------------------------------------------------------------------------------- First steps to get |project| up and running: -#. Get |ost_s|_. -#. Get |project| from the ``git`` repository (see :ref:`here <git-branches>`). -#. Compile |project| with ``cmake`` and ``make`` (see :ref:`here <building-promod>`). +#. Obtain all dependencies and compile |project| with ``cmake`` and ``make`` + (see :ref:`here <building-promod>`). #. Ensure that you have a ``stage/bin`` folder which includes a ``pm`` executable. For convenience, add the folder to your ``PATH`` env. variable. #. You can now execute |project| by running the following in your terminal: @@ -41,7 +40,8 @@ Modelling pipeline Commonly, your input is a template structure and an alignment of the template to the desired target sequence. The modelling steps then are: -- Build a raw model from the template (see :func:`~promod3.modelling.BuildRawModel` function) +- Build a raw model from a template by copying the part of the template which + is conserved - Perform loop modelling to close all gaps (see :mod:`~promod3.loop` module) - Reconstruct sidechains (see :mod:`~promod3.sidechain` module) - Minimize energy of final model using molecular mechanics diff --git a/doc/index.rst b/doc/index.rst index 102c6f135af0d24c2a767c4bbb277e3f6cba9659..0699c60545cfc1014f4753e6f9a6b8647e822cc7 100644 --- a/doc/index.rst +++ b/doc/index.rst @@ -13,9 +13,12 @@ Contents: Users <users> Developers <developers> - changelog -.. todolist:: +.. toctree:: + :maxdepth: 1 + + changelog + Indices And Tables ================== diff --git a/doc/users.rst b/doc/users.rst index cf364d753b239e63b75aaa433a481e00868f69ed..d1d77fcf7f625e25e1a4880c8a28762fbf8c9522 100644 --- a/doc/users.rst +++ b/doc/users.rst @@ -1,3 +1,18 @@ Documentation For Users ======================= -.. intro, primer on concept of actions, holistic ProMod and hint towards modules + +This section is for users of |project|. It describes how to compile and run +scripts using the functionality of this library. + +Contents: + +.. toctree:: + :maxdepth: 2 + + gettingstarted + buildsystem + modelling/index + loop/index + sidechain/index + core/index + core/setcompoundschemlib