Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
O
openstructure
Manage
Activity
Members
Code
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Deploy
Releases
Container Registry
Model registry
Analyze
Contributor analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
schwede
openstructure
Commits
0157853b
Commit
0157853b
authored
1 month ago
by
Studer Gabriel
Browse files
Options
Downloads
Patches
Plain Diff
update Ubuntu/Debian install docs
parent
e1db4a90
No related branches found
Branches containing commit
No related tags found
Tags containing commit
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
modules/doc/install.rst
+36
-9
36 additions, 9 deletions
modules/doc/install.rst
with
36 additions
and
9 deletions
modules/doc/install.rst
+
36
−
9
View file @
0157853b
...
...
@@ -310,27 +310,28 @@ observed for OpenMM versions 6.1 until 7.1.1 when compiling with gcc versions >=
from source.
**Ubuntu 2
0
.04 LTS
/ Debian 10 with GUI
**
**Ubuntu 2
4
.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.
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment