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Commit 0157853b authored by Studer Gabriel's avatar Studer Gabriel
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update Ubuntu/Debian install docs

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......@@ -310,27 +310,28 @@ observed for OpenMM versions 6.1 until 7.1.1 when compiling with gcc versions >=
from source.
**Ubuntu 20.04 LTS / Debian 10 with GUI**
**Ubuntu 24.04 LTS**
Besides the molecular mechanics module, we also enable parasail here.
All the dependencies can be installed from the package manager as follows:
.. code-block:: bash
sudo apt-get install cmake g++ libtiff-dev libfftw3-dev libeigen3-dev \
libpng-dev python3-all python3-pyqt5 libboost-all-dev \
qt5-qmake qtbase5-dev libpng-dev libsqlite3-dev
qt5-qmake qtbase5-dev libpng-dev libsqlite3-dev \
libopenmm-dev libopenmm-plugins libparasail-dev
Now, all dependencies are located in standard locations and cmake will
automatically find them without the need to pass any additional parameters.
We add -DOPTIMIZE, which will tell cmake to build an optimised version of
OpenStructure.
automatically find them. As a single quirk, we need to specify the
OpenMM plugin directory. Lets do a proper out of source build here:
.. code-block:: bash
cmake . -DOPTIMIZE=ON
mkdir build
cd build
cmake .. -DOPTIMIZE=ON -DENABLE_MM=1 -DENABLE_PARASAIL=1 \
-DOPEN_MM_PLUGIN_DIR=/lib/x86_64-linux-gnu/openmm/plugins
**macOS (Catalina/ Big Sur/ Monterey) with Homebrew**
......@@ -413,6 +414,26 @@ to run multiple jobs at once.
What's next?
--------------------------------------------------------------------------------
One thing is missing for a fully functional OpenStructure installation.
The compound library. It is used at various places for connectivity
information and certain algorithms do not work without.
Besides an OpenStructure executable, we just built the
chemdict_tool which converts the PDB chemical component dictionary
into our internal format:
.. code-block:: bash
wget https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
stage/bin/chemdict_tool create components.cif.gz <compounds.chemlib>
We can rerun cmake and make. All cmake parameters from the original
configuration remain in the cache.
.. code-block:: bash
cmake .. -DCOMPOUND_LIB=<compounds.chemlib>
make
On Linux and macOS, you can start dng from the command-line. The binaries are
all located in stage/bin:
......@@ -426,6 +447,12 @@ or, to start the command-line interpreter:
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
/path/to/ost/stage/bin to your path.
......
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