Prosa2003

Fill out License form and download Prosa2003 from http://www.came.sbg.ac.at/typo3/index.php?id=home

Unpack it and run installation script:

mkdir /tmp/prosatemp
cd /tmp/prosatemp
tar xvf prosa2003.linux.tar.gz
sudo ./prosa2003.install

Provide fresh target folder, PDB folder and PDB binary folder (anything works, neither is used by Biskit). We choose to install prosa into /opt/prosa2003.

Link the prosa binary into your favourite bin folder

This requires a trick because the default prosa2003 script only works in the prosa2003/bin folder. Instead of a link create the following file in, e.g., /usr/local/bin:

#!/bin/sh
/opt/prosa2003/bin/prosa2003 $*

This assumes you installed Prosa into /opt/prosa2003. Adapt the line accordingly!

Make the file executable, for example:

sudo chmod 755 /usr/local/bin/prosa2003

Note:

If you use a binary name different than prosa2003 or a location that is not in the $PATH, you will need to adapt the Biskit configuration file exe_prosa2003.dat -- Copy it from biskit/external/defaults to ~/.biskit/ and adjust the bin parameter. See also below!

Activate license

The file LicenseDB should arrive via e-mail. Copy it into the ProSaData folder of your prosa installation.

Note:

For a larger number of computers (cluster nodes) you should send an e-mail with a list of hardware addresses to prosa__AT__came.sbg.ac.at rather than filling out the license form 100 times. The LicenseDB file can hold many license keys for different machines (one license per line).

Set $PROSA_BASE

Point the PROSA_BASE environment variable to the location of the Prosa potential files, e.g.:

export PROSA_BASE=/opt/Prosa2003/ProSaData

(for bash and zsh) Add this line to your shell configuration file (.bashrc, .zshenv, etc.).

Alternatively, you can also copy the exe_Prosa2003.dat from biskit/external/defaults to ~/.biskit/ and assign the PROSA_BASE value in this file. Biskit will then create the PROSA_BASE variable on the fly before calling Prosa. By default, Biskit only checks that PROSA_BASE exists (this is the effect of an empty variable in the environment section of the settings file).

Test Prosa installation

Run Prosa2003.py test code:

python biskit/Biskit/Prosa2003.py

This should yield:

Result:  [ -94.568  -64.903 -159.463]

Problems? See Prosa troubleshooting!