CCP4 Molecular Graphics Documentation
	Build Instructions for CCP4MG on Linux

Download and use the build script

If you are using Ubuntu or Red Hat/CentOS/Fedora you should be able to download and build CCP4MG and all of its dependencies using use this build script. This script will download the source for CCP4, Python, Qt, PyQt, Pixie and CCP4MG. It will also attempt to check on Ubuntu or Red Hat/CentOS/Fedora that you have all the required development packages installed before attempting to do anything.

• sh CCP4MG_initial_install.sh -a
  will attempt to download, configure and build CCP4MG and its dependencies.
• sh CCP4MG_initial_install.sh
  will show a list of options if you wish to just compile some of the components.

This script uses CCP4 version 6.2.0, Python version 2.7.2, Qt version 4.7.4 (or 4.6.2 on systems with only gcc3) and the latest nightly CVS source snapshot of CCP4MG.

Alternatively you can follow/adapt the detailed instructions below. (The build script closely follows this scheme.)

Install some auxiliary stuff

Install some required OS packages.

• On recent Fedora/Red Hat/CentOS this would be: yum install gcc gcc-c++ gcc-gfortran m4 flex bison yasm libXrender-devel xorg-x11-proto-devel libXext-devel libSM-devel mesa-libGL-devel mesa-libGLU-devel glib2-devel dbus-devel dbus-glib-devel gstreamer-devel freetype-devel fontconfig-devel giflib giflib-devel libpng libpng-devel libtiff libtiff-devel libjpeg libjpeg-devel zlib zlib-devel wget libxml2-devel libxslt-devel cvs imagemagick
• On older Fedora/Red Hat/CentOS this would be: yum install gcc gcc-c++ gcc-g77 m4 flex bison yasm libXrender-devel xorg-x11-proto-devel libXext-devel libSM-devel mesa-libGL-devel mesa-libGLU-devel glib2-devel dbus-devel dbus-glib-devel gstreamer-devel freetype-devel fontconfig-devel giflib giflib-devel libpng libpng-devel libtiff libtiff-devel libjpeg libjpeg-devel zlib zlib-devel wget libxml2-devel libxslt-devel cvs
• On Ubuntu this would be: gcc g++ m4 flex bison yasm zlib1g-dev libfreetype6-dev libfontconfig-dev libxrender-dev libpng12-dev libjpeg62-dev libtiff4-dev libgif-dev libgl1-mesa-dev libglu1-mesa-dev libglib2.0-dev libdbus-1-dev libgstreamer0.10-dev libgstreamer-plugins-base0.10-dev libsm-dev libxext-dev gfortran wget libxml2-dev libxslt1-dev cvs

Compile CCP4 libs with gcc/g++

• Download and compile ccp4 source. On 32-bit linux you can usually pass --non_shared to configure. On 64-bit Linux, it is essential to pass --with-shared-libs to configure, or else CCP4MG will not be able to link against against these libraries. make onlylib is usually sufficient.

Install Python2.6

• Install Python. You probably do not want to overwrite your OS supplied python, so install somewhere different from /usr/

Install some Python modules we need. (Some of these are required only by ccp4i version 2, but I build them in anyway).

• Download setuptools-0.6c11-py2.6.egg

• PYTHONHOME=<path to python2.6 installation> PATH=<path to python2.6 installation>/bin:$PATH sh ~/setuptools-0.6c11-py2.6.egg
  PYTHONHOME=<path to python2.6 installation> PATH=<path to python2.6 installation>/bin:$PATH easy_install lxml
  PYTHONHOME=<path to python2.6 installation> PATH=<path to python2.6 installation>/bin:$PATH easy_install ZODB3
  PYTHONHOME=<path to python2.6 installation> PATH=<path to python2.6 installation>/bin:$PATH easy_install suds
  PYTHONHOME=<path to python2.6 installation> PATH=<path to python2.6 installation>/bin:$PATH easy_install numpy
  PYTHONHOME=<path to python2.6 installation> PATH=<path to python2.6 installation>/bin:$PATH easy_install matplotlib
  

Compile Qt 4.6

• Download and extract the following (or later version) qt-everywhere-opensource-src-4.6.2.tar.bz2
• In an shell:

  cd qt-everywhere-opensource-src-4.6.2/
  ./configure
  make
  make install
  

  This will install in /usr/local/Trolltech/Qt-4.6.2 unless you told configure otherwise.

Install PyQt

• Download latest release of sip and PyQt.
• At a bash (or other Bourne type shell) prompt (environment variable setup will be different for csh type shells).

    QTDIR=/usr/local/Trolltech/Qt-4.6.2
    PATH=$QTDIR/bin:$PATH
    export QTDIR
    cd sip-4.10.2
    <path to python2.6 installation>/bin/python configure.py
  
    cd PyQt-x11-gpl-4.7.3
    <path to python2.6 installation>/bin/python configure.py
    make
    make install
  

Compile MG

The setting of environment variables on command line assumes Bourne type shell. You will need to do some setenv commands for csh type shells.

• Developers with cvs access to ccp4 should do:

  mkdir ccp4mg_dir
  cd ccp4mg_dir
  CVS_RSH=ssh CVSROOT=mgdev@cvs.ccp4.ac.uk:/public/ccp4mg/MG_CVS cvs -z9 co -r Rel_2_B .
  ln -s ccp4_build clipper
  QTDIR=/usr/local/Trolltech/Qt-4.6.2
  export QTDIR
  PATH=<path to python2.6 installation>/bin:$QTDIR/bin:$PATH ./configure 
  make
  

• Others should download the latest release source tar ball
• or the latest development snapshot source tar ball.

  tar zxvf ccp4mg-2.5.0-src.tar.gz
  cd ccp4mg-2.5.0
  ln -s ccp4_build clipper
  QTDIR=/usr/local/Trolltech/Qt-4.6.2
  export QTDIR
  PATH=<path to python2.6 installation>/bin:$QTDIR/bin:$PATH ./configure 
  make
  

Compile Pixie

• Download Pixie

• tar zxf Pixie-X.Y.Z.tar.gz
  cd Pixie-X.Y.Z
  ./configure --prefix=ccp4mg_dir/pixie --enable-selfcontained
  make
  make install
  

  This compilation takes a long time.
• Pixie packaging seems a little broken: The supplied shaders are in CR/LF (Dos) format, yet the rndr executable really wants them to be in CR (Unix) format. We have to fix them (Bourne shell instructions):

  cd ccp4mg_dir/pixie/shaders
  LD_LIBRARY_PATH=$PWD/../lib 
  export LD_LIBRARY_PATH
  for i in *.sl; do
    ../bin/sdrc $i
  done
  

Compile PISA

PISA will have been built when CCP4 was built (it is part of it), unless you did make onlylib.

But we are still having to make some patches which we hope to agree with the PISA author Eugene Krissinel.

Download the patch: ccp4mg-2.5.1-pisa-patch.tar.gz

cd ccp4_dir/src/pisa/pisa
tar zxvf path to/ccp4mg-2.5.1-pisa-patch.tar.gz
rm -f pisa_interface.o pisa_view.o
make
cp pisa ccp4mg_dirccp4_suite/bin
cp -a sbase ccp4mg_dirccp4_suite/share

Do not do this if you plan to use this copy of PISA in any other way from with CCP4MG. Make a separate copy in that instance.

Install monomer library

cp -a ccp4_dir/lib/data/monomers/ ccp4mg_dir/data/monomer_library

Copy CCP4 libraries

If the CCP4 libraries were built as shared objects (.so files, you configured CCP4 with --with-shared-libs) rather than .a( configured with --non_shared),then you need to copy these libraries into the CCP4MG lib directory.

cp ccp4_dir/lib/libclipper*so* ccp4mg_dir/lib/
cp ccp4_dir/lib/lib*fftw*so* ccp4mg_dir/lib/
cp ccp4_dir/lib/lib*ccp4*so* ccp4mg_dir/lib

Run the program

Build release

cp /usr/local/Trolltech/Qt-4.6.2/lib/libQt*.so* ccp4mg_dir/lib
cp -a /usr/local/Trolltech/Qt-4.6.2/plugins ccp4mg_dir/QtPlugins
cp /usr/lib/lib{png,gif,ungif,tiff,jpeg,z}.so.* ccp4mg_dir/lib
cp -a <path to python2.6 installation> ccp4mg_dir/pythondist
cd ccp4mg_dir
make distrib