Updated Jan 02 2024
MolProbity website source and installation instructions are provided with the cautionary restriction and explicit understanding that user deployment occur only on individual machines and restricted access private networks. This code is not intended for deployment on world accessible public sites.
We recommend that users consider an installation in user space as opposed to a systemwide installation and invoke molprobity as a local app using a lightweight user based web server (such as php -S localhost:8000 provided with the php-cli package) as opposed to the systemwide web server (eg apache.)
Installation is fairly straightforward but will probably require some system administration background. The most notable wrinkle is the need to install an older version of PHP (PHP5.6) as the default PHP interpreter.
MolProbity installation is accomplished with a downloadable script which fetches required sources and data into a specifically created empty directory as opposed to cloning this repository.
We describe our installation recipe in three parts:
Linux users should ensure that gawk is on a path that the server can read (gawk may need to be installed). Also, python-dev is a one of MolProbity's cctbx dependencies, and may need to be installed. The build script will warn you about this if it fails for this reason. 32 BIT Linux is not supported.
Mac users should know that the Xcode app and xcode commandline tools may be needed to install MolProbity.
MolProbity requires the older 5.6 version of PHP to work.
apt-get install -y software-properties-common
sudo add-apt-repository ppa:ondrej/php
sudo apt update
sudo apt upgrade
sudo apt install -y php5.6apt-get install php5.6-gd php5.6-mysql php5.6-imap php5.6-curl
php5.6-intl php5.6-pspell php5.6-recode php5.6-sqlite3 php5.6-tidy
php5.6-xmlrpc php5.6-xsl php5.6-zip php5.6-mbstring php5.6-soap
php5.6-opcache libicu65 php5.6-common php5.6-json php5.6-readline
php5.6-xml libapache2-mod-php5.6 php5.6-cli php --versionsudo update-alternatives --config phpor
sudo a2enmod php5.6
sudo service apache2 restartSee
https://vitux.com/how-to-install-php5-php8-on-ubuntu/
The MolProbity installation process is currently in flux. This is our recommended protocol which starts with downloading our standalone installation script into an empty MolProbity directory specifically created for the installation.
First create the empty MolProbity directory (the directory that this README file will be in) to a location where you want it to reside. Note that Apache will have to see molprobity/public_html if you are interested in setting up a web service.
Second, open a terminal and change into the empty MolProbity directory which you have just created. Download our installation script into your MolProbity directory with:
wget -O install_via_bootstrap.sh https://github.com/rlabduke/MolProbity/raw/master/install_via_bootstrap.shMake sure that this script is at the top level of the directory where MolProbity is to be installed.
./install_via_bootstrap.shThe script can accept a single integer argument to set the number of processors to use. We recommend 4 if possible.
./install_via_bootstrap.sh 4This will install cctbx_project and the following needed buildlist components in MolProbity/modules:
annlib
annlib_adaptbx
cbflib
ccp4io
ccp4io_adaptbx
cctbx_project
chem_data
probe
reduce
tntbx
and then will compile and configure in MolProbity/build.
cd/molprobity
./setup.shIf setting up a webserver, make sure that the machine's Apache configuration can point to the MolProbity/public_html directory.
Note that it is not necessary to setup a webserver if you are only interested in running the command-line tools.
Note that it is not necessary to set up an externally-accessible webserver like Apache to get MolProbity served as a website available only on your computer (via localhost). You will need to install php-cli or a similar package, then open a terminal in the MolProbity directory and run:
php -S localhost:8000This starts up a local userspace webserver which will continue to run until its process is killed.
In a browser, navigate to:
http://localhost:8000/public_html/index.php
you will have a functioning local MolProbity site. After finishing your MolProbity work and closing the browser, you can shut down the local userspace webservice by using a Ctl-C command to kill the process in the terminal where the command was invoked.
Finally it is very important to tweak webserver and PHP settings for proper operation.
We have provided two files in public_html/, .user.ini and .htaccess, which attempt to preclude the need for users to do system-wide server reconfigurations. In particular, .htaccess should override the global php.ini for an Apache MolProbity server, and .user.ini should do the same for a local PHP-CLI server.
If that doesn't work, you may need to edit Apache settings for proper MolProbity performance. The settings file is often called php.ini, e.g. /etc/php5/???/php.ini, but it will vary on different computers. We recommend setting at least:
upload_max_filesize = 50M
post_max_size = 50M
Values higher than 50M may be needed for unusually large files.
An external explanation: http://stackoverflow.com/questions/24377403/maximum-upload-size-in-php-and-apache http://stackoverflow.com/questions/2184513/php-change-the-maximum-upload-file-size
It may also be appropriate to set the script memory limit, thus:
memory_limit = 1280M
We invite feedback on your experience with these instructions (and notes for different platforms) so they may be improved. Thank you for using MolProbity!