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schwede
openstructure
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67fb44bd
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67fb44bd
authored
2 weeks ago
by
Xavier Robin
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doc: reorganize and add links to main sections
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722d60ec
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modules/doc/install.rst
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67fb44bd
...
@@ -16,10 +16,12 @@ a link to OpenStructure's own `GitLab Docker registry <https://git.scicore.uniba
...
@@ -16,10 +16,12 @@ a link to OpenStructure's own `GitLab Docker registry <https://git.scicore.uniba
If you wish to compile OpenStructure outside of a container, you need to follow
If you wish to compile OpenStructure outside of a container, you need to follow
the steps which we describe in detail below. In essence, these steps are:
the steps which we describe in detail below. In essence, these steps are:
* Installing the Dependencies
* `Installing the Dependencies`_
* Checking out the source code from GIT
* `Getting the Source Code`_
* Configuring the build with cmake
* `Configuring the build`_
* Compiling an Linking
* `Building the Project`_
* `Building the Compound Library`_
* `Running the tests`_
Installing the Dependencies
Installing the Dependencies
...
@@ -109,7 +111,7 @@ specific features. To change to a specific branch, use
...
@@ -109,7 +111,7 @@ specific features. To change to a specific branch, use
git checkout <branch-name>
git checkout <branch-name>
Configuring
Configuring
the build
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
OpenStructure uses `CMake <http://cmake.org>`_ for compiling and building the
OpenStructure uses `CMake <http://cmake.org>`_ for compiling and building the
...
@@ -339,8 +341,11 @@ Building the Project
...
@@ -339,8 +341,11 @@ Building the Project
Type ``make``. If you are using a multi-core machine, you can use the `-j` flag
Type ``make``. If you are using a multi-core machine, you can use the `-j` flag
to run multiple jobs at once.
to run multiple jobs at once.
.. code-block:: bash
What's next?
make
Building the Compound Library
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
One thing is missing for a fully functional OpenStructure installation.
One thing is missing for a fully functional OpenStructure installation.
...
@@ -353,16 +358,29 @@ into our internal format:
...
@@ -353,16 +358,29 @@ into our internal format:
.. code-block:: bash
.. code-block:: bash
wget https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
wget https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
stage/bin/chemdict_tool create components.cif.gz
<
compounds.chemlib
>
stage/bin/chemdict_tool create components.cif.gz compounds.chemlib
We can rerun cmake and make. All cmake parameters from the original
We can rerun cmake and make. All cmake parameters from the original
configuration remain in the cache.
configuration remain in the cache.
.. code-block:: bash
.. code-block:: bash
cmake .. -DCOMPOUND_LIB=
<
compounds.chemlib
>
cmake .. -DCOMPOUND_LIB=compounds.chemlib
make
make
Running the tests
--------------------------------------------------------------------------------
Many parts of OpenStructure are covered by unit tests. You can run them with:
.. code-block:: bash
make check
What's next?
--------------------------------------------------------------------------------
On Linux and macOS, you can start dng from the command-line. The binaries are
On Linux and macOS, you can start dng from the command-line. The binaries are
all located in stage/bin:
all located in stage/bin:
...
@@ -375,13 +393,7 @@ or, to start the command-line interpreter:
...
@@ -375,13 +393,7 @@ or, to start the command-line interpreter:
.. code-block:: bash
.. code-block:: bash
stage/bin/ost
stage/bin/ost
But hey, good citizen run the unit tests first:
.. code-block:: bash
make check
If you repeatedly use OpenStructure, it is recommended to add
If you repeatedly use OpenStructure, it is recommended to add
/path/to/ost/stage/bin to your path.
/path/to/ost/stage/bin to your path.
...
@@ -401,6 +413,7 @@ And then you can simply import ost as a module:
...
@@ -401,6 +413,7 @@ And then you can simply import ost as a module:
import ost
import ost
Getting the newest changes
Getting the newest changes
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
...
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