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Protein and nucleic acid validation service
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Updated May 20 2015 Installing MolProbity: 32 BIT linux may not be supported. Welcome to MolProbity!! Installation Installation is fairly straightforward. First move the MolProbity directory (the directory that this README file is 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. Once the MolProbity directory is in the proper location, you are redy to install. Open a terminal and go to the MolProbity directory. Linux users: ensure that gawk is on a path that the server can read (gawk may need to be installed). Linux users: python-dev is a dependency of 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. Mac users: The Xcode app and xcode commandline tools may be needed to install MolProbity. 0. Acquiring MolProbity Currently the only way to get MolProbity is from GitHub. For users, we suggest: git clone https://github.com/rlabduke/MolProbity.git --branch molprobity_4.4 --single-branch --depth 1 This will check out just the most recent release of the code. If you did a whole-repository checkout instead, let us suggest you swap to a stable release branch (currently molprobity_4.4) over the master development branch. Just "git checkout molprobity_4.4" from the directory containing this readme. 1. Run configure.sh. If your machine has less than 2 GB memory per processor, you may wish to edit configure.sh by commenting out "make" and commenting in the nearby line "./bin/libtbx.scons -j 1". This causes the underlying cctbx code to compile on only one processor instead of all processors - it's slower (an hour?) but less likely to bog down your computer. >>> ./configure.sh This will install cctbx_project and needed components in MolProbity/sources: build list: annlib annlib_adaptbx boost cbflib ccp4io ccp4io_adaptbx cctbx_project chem_data lapack_fem probe reduce scons tntbx and then will compile and configure in MolProbity/build. 2. Run setup.sh to configure the webserver. >>> ./setup.sh If 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 run "php -S localhost:8000" in the MolProbity main directory. This sets up a non-public webserver. In a browser, navigate to http://localhost:8000/public_html/index.php , and you will have a functioning local MolProbity site. 3. Tweak Apache settings as needed 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. Two such defaults are: upload_max_filesize = 2M post_max_size = 8M Something like 50M (for both) may be more appropriate. 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
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