4 The root directory of the |Gromacs| repository only contains :file:`CMakeLists.txt`
5 (the root file for the CMake build system), a few files supporting the build
6 system, and a few standard informative files (:file:`README` etc.). The
7 :file:`INSTALL` is generated for source packages from
8 :file:`docs/install-guide/index.rst`.
10 All other content is in the following top-level directories:
13 Contains various scripts for developer use, as well as configuration files
14 and scripts for some of the tools used.
16 Contains code fragments and find modules for CMake.
17 Some content here is copied and/or adapted from newer versions of CMake than
18 the minimum currently supported.
19 Default suppression file for valgrind is also included here.
21 Contains the build system logic and source code for all documentation, both
22 user-facing and developer-facing. Some of the documentation is generated
23 from the source code under :file:`src/`; see :ref:`dev-doc-layout`.
24 This directory also contains some developer scripts that use the Doxygen
25 documentation for their operation.
27 Contains the templates for :file:`GMXRC` script, some other installed scripts,
28 as well as installation rules for all these scripts.
30 Contains data files that will be installed under :file:`share/`. These
31 include a template for writing C++ analysis tools, and data files used by
34 Contains all source code. See :ref:`dev-source-layout`.
36 Contains build system logic for some high-level tests. Currently, only the
37 regression test build system logic and cppcheck rules are in this directory,
38 while other tests are under :file:`src/`.
40 .. _dev-source-layout:
42 Source code organization
43 ------------------------
45 The following figure shows a high-level view of components of what gets built
46 from the source code under :file:`src/` and how the code is organized.
47 With default options, the green and white components are built as part of the
48 default target. If ``GMX_BUILD_MDRUN_ONLY`` is ``ON``, then the blue and white
49 components are built instead; :file:`libgromacs_mdrun` is built from a subset
50 of the code used for :file:`libgromacs`.
51 The gray parts are for testing, and are by default only built as part of the
52 ``tests`` target, but if ``GMX_DEVELOPER_BUILD`` is ``ON``, then these are
53 included in the default build target.
54 See :doc:`testutils` for details of the testing side.
56 .. digraph:: dev_high_level_components
59 node [ shape=box, style=filled, width=2 ]
64 label="externals\nsrc/external/", group=common, style=rounded
67 label="Google Test & Mock\nsrc/external/gmock-1.7.0/", group=test
68 style="rounded,filled", fillcolor="0 0 0.9"
74 label="libgromacs\nsrc/gromacs/", group=gmx, fillcolor="0.33 0.3 1"
77 label="libgromacs_mdrun\nsrc/gromacs/", group=mdrun, fillcolor="0.66 0.3 1"
81 label="testutils\nsrc/testutils/", group=test
82 style="rounded,filled", fillcolor="0 0 0.9"
85 label="mdrun object lib.\nsrc/programs/mdrun/", group=common, style=rouded
90 label="gmx\nsrc/programs/", group=gmx, fillcolor="0.33 0.3 1"
93 label="mdrun\nsrc/programs/", group=mdrun, fillcolor="0.66 0.3 1"
96 label="test binaries\nsrc/.../tests/", group=test
97 style="rounded,filled", fillcolor="0 0 0.9"
100 label="analysis template\nshare/template/", group=common
101 fillcolor="0.33 0.3 1"
104 gmx -> template [ style=invis, constraint=no ]
105 template -> mdrun [ style=invis, constraint=no ]
108 libgromacs -> externals
109 libgromacs_mdrun -> externals
110 mdrun_objlib -> libgromacs
113 mdrun -> libgromacs_mdrun
114 mdrun -> mdrun_objlib
115 testutils -> externals
117 testutils -> libgromacs
120 tests -> mdrun_objlib
122 template -> libgromacs
124 template -> mdrun_objlib [ style=invis ]
125 mdrun_objlib -> externals [ style=invis ]
127 All the source code (except for the analysis template) is under the
128 :file:`src/` directory. Only a few files related to the build system are
129 included at the root level. All actual code is in subdirectories:
132 The code under this directory is built into a single library,
133 :file:`libgromacs`. Installed headers are also located in this hierarchy.
134 This is the main part of the code, and is organized into further subdirectories
135 as *modules*. See below for details.
136 :file:`src/programs/`
137 |Gromacs| executables are built from code under this directory.
138 Although some build options can change this, there is typically only a single
139 binary, :file:`gmx`, built.
141 :file:`src/{...}/tests/`
142 Various subdirectories under :file:`src/` contain a subdirectory named
143 :file:`tests/`. The code from each such directory is built into a test
144 binary. Some such directories also provide shared test code as object
145 libraries that is linked into multiple test binaries from different folders.
146 See :doc:`testutils` for details.
147 :file:`src/testutils/`
148 Contains shared utility code for writing Google Test tests.
149 See :doc:`testutils` for details.
150 :file:`src/external/`
151 Contains bundled source code for various libraries and
152 components that |Gromacs| uses internally. All the code from these
153 directories are built using our custom build rules into :file:`libgromacs`,
154 or in some cases into the test binaries. Some CMake options change which
155 parts of this code are included in the build.
157 Contains collection of less well maintained code that may or may
158 not compile. It is not included in the build.
159 :file:`src/contrib/fftw/`
160 As an exception to the above, this folder contains the build system code for
161 downloading and building FFTW to be included into :file:`libgromacs`.
163 When compiling, the include search path is set to :file:`src/`.
164 Some directories from under :file:`src/external/` may also be included,
165 depending on the compilation options.
167 Organization under :file:`src/gromacs/`
168 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
170 The :file:`libgromacs` library is built from code under :file:`src/gromacs/`.
171 Again, the top-level directory contains build and installation rules for the
172 library, and :dfn:`public API convenience headers`. These convenience headers
173 provide the main installed headers that other code can use. They do not
174 contain any declarations, but only include a suitable set of headers from the
175 subdirectories. They typically also contain high-level Doxygen documentation
176 for the subdirectory with the same name: :file:`{module}.h` corresponds to
179 The code is organized into subdirectories. These subdirectories are denoted as
180 :dfn:`modules` throughout this documentation. Each module consists of a set
181 of routines that do some well-defined task or a collection of tasks.
183 Installed headers are a subset of the headers under :file:`src/gromacs/`.
184 They are installed into a corresponding hierarchy under
185 :file:`include/gromacs/` in the installation directory.
186 Comments at the top of the header files contain a note about their visibility:
187 public (installed), intra-library (can be used from inside the library), or
188 intra-module/intra-file.
190 See :doc:`naming` for some common naming patterns for files that can help
191 locating declarations.
193 Tests, and data required for them, are in a ``tests/`` subdirectory under
194 the module directory.
195 See :doc:`testutils` for more details.
197 For historical reasons, there are directories :file:`src/gromacs/gmxana/`,
198 :file:`src/gromacs/gmxlib/`, :file:`src/gromacs/mdlib/`, and
199 :file:`src/gromacs/gmxpreprocess/` that do not follow the above rules.
200 The installed headers for these are in :file:`src/gromacs/legacyheaders/`.
201 The aim is to gradually get rid of these directories and move code into proper
206 Documentation organization
207 --------------------------
209 All documentation (including this developer guide) is produced from source
210 files under :file:`docs/`, except for some command-line help that is generated
211 from the source code (by executing the compiled :file:`gmx` binary).
212 The build system provides various custom targets that build the documentation.
214 :file:`docs/fragments/`
215 Contains reStructuredText fragments used through ``.. include::`` mechanism
216 from various places in the documentation.
221 :file:`docs/install-guide/`
222 Contains reStructuredText source files for building the install guide section
223 of the user documentation, as well as the :file:`INSTALL` file for the source
225 The build rules are in :file:`docs/CMakeLists.txt`.
227 Contains LaTeX source files and build rules for the reference (PDF) manual.
228 :file:`docs/user-guide/`
229 Contains reStructuredText source files for building the user guide section
230 of the user documentation.
231 The build rules are in :file:`docs/CMakeLists.txt`.
236 Man pages for programs are generated by running the :file:`gmx` executable
237 after compiling it, and then using Sphinx on the reStructuredText files that
238 :file:`gmx` writes out.
240 The build rules for the man pages are in :file:`docs/CMakeLists.txt`.
245 :file:`docs/dev-manual/`
246 Contains reStructuredText source files used to build the developer guide.
247 The build rules are in :file:`docs/CMakeLists.txt`.
249 The organization of the developer guide is explained on the :doc:`front page of
252 Doxygen documentation
253 ^^^^^^^^^^^^^^^^^^^^^
255 :file:`docs/doxygen/`
256 Contains the build rules and some overview content for the Doxygen
258 See :doc:`doxygen` for details of how the Doxygen documentation is built and
261 .. TODO: Create a separate page (at the front of the developer guide, and/or at
262 the main index.rst) that describes the documentation from readers'
263 perspective, and move relevant content there. This should contain just an
264 overview of how the documentation is organized in the source tree.
266 The Doxygen documentation is made of a few different parts. Use the list
267 below as a guideline on where to look for a particular kind of content.
268 Since the documentation has been written over a long period of time and the
269 approach has evolved, not all the documentation yet follows these guidelines,
270 but this is where we are aiming at.
273 These contain mainly overview content, from general-level introduction down
274 into explanation of some particular areas of individual modules.
275 These are generally the place to start familiarizing with the code or a new
277 They can be reached by links from the main page, and also through cross-links
278 from places in the documentation where that information is relevant to
279 understand the context.
281 These contain mainly techical content, explaining the general implementation of
282 a particular module and listing the classes, functions etc. in the module.
283 They complement pages that describe the concepts.
284 They can be reached from the Modules tab, and also from all individual classes,
285 functions etc. that make up the module.
287 These document the usage of an individual class, and in some cases that of
288 closely related classes. Where necessary (and time allowing), a broader
289 overview is given on a separate page and/or in the module documentation.
291 These document the individual method. Typically, the class documentation or
292 other overview content is the place to look for how different methods interact.
293 file and namespace documentation
294 These are generally only placeholders for links, and do not contain much else.
295 The main content is the list of classes and other entities declared in that