Hardware and software environment |
EXPO2014 is built utilizing OpenGL for three-dimensional molecular visualization and the GTK for the graphic user interface. All binary packages are pre-compiled by using the Intel Fortran Composer XE 2013 and the GNU C++ compiler. Expo2014 runs on the most popular operating systems: Windows, Apple's Mac OS and some Linux distributions.
On Windows platforms |
Both 32- and 64-bit versions of EXPO2014 are available for Windows. They were tested on Windows 7, Vista, and XP.
To get the 32-bit or 64-bit version of EXPO2014 for Windows, download the file expo-020513_install.exe or expo-020513-x64_install.exe from
http://www.ba.ic.cnr.it/content/expo2013
Note that the 32-bit version of EXPO2014 can also be used on 64-bit Windows. To install the software, double click on the downloaded file and follow the instructions.
The program can be launched by double click on the icon of EXPO2014
Mac OS X |
The Mac OS X version of EXPO2014 runs on Mac OS X 10.5 (Leopard), Mac OS X (Snow Leopard), Mac OS X 10.7 (Lion), OS X 10.8 (Mountain Lion) . The program was not tested on on Mac OS X 10.4 (Tiger) or older.
The Mac OS X version is contained in a file .dmg with a disc image format.
1. Download the file .dmg from
http://www.ba.ic.cnr.it/content/expo2013
2. Double-click the .dmg file to mount it. A new Finder window containing the EXPO2014's icon should appear.
3. Open a new Finder window and then drag the program EXPO2014 over the "Applications" in the left side of window.
To do cleaning:
In order to add EXPO2014 to the dock, follow these steps:
EXPO2014 can be launched by Double click on the icon of EXPO2014.
On Linux platforms |
Installing from binary package
Debian and Red Hat RPM packages are available via the download page.
sudo dpkg -i expo_1.13.05_ubuntu12.10_amd64.deb
rpm -i expo-1.13.05.fc18.x86_64.rpm
EXPO2014 can be launched by
1. Double click the icon of the EXPO2014 icon
2. Type a command in a command line:
expo file.exp file.out
This command will start EXPO2014 running the input file.exp and generating the output file file.out.
The output file may be omitted:
expo file.exp
or simply
expo
In addition, Expo2014 can read crystal structures from different types of file (e.g. *.cif). You can supply the name of the crystal structure file on the command line, and Expo2014 will open the file when it starts, e.g.
expo paracetamol_best1.cif
To run EXPO2014 simply typing expo, the environmental variable PATH must be set to include absolute path of the directory where EXPO2014 is placed.
Compiling from source
Most Linux distributions come with the core set of development tools already installed but if not, you will need to install the following packages via the appropriate package manager.
Autoconf Program which writes configure scripts
automake Program which writes Makefiles
libtool Generic library support script
g++ C++ compiler from the GNU compiler collection
Fortran compiler compliant with Fortran 95 standard: EXPO has been written and tested using the Intel Fortran Compilers (IFORT) but if the IFORT is not available, GNU Fortran (Gfortran) could be also used.
Expo requires development files for gtk+ library, Mesa OpenGL utility library. The name of the libraries could be slightly different depending on your GNU/Linux distribution. The names of the packages is reported for some tested distribution.
tar xvfz expo_1.13.05.tar.gz
cd expo_1.13.05
sh ./autogen.sh
./configure --prefix=destination_directory --srcdir=expo_source_directory
make clean
make install
Executable files will be stored in
destination_directory/bin
Be sure that the destination_directory/bin is in the PATH
For more information read the file INSTALL in the expo directory.
Running the program |
Test structures can be found in the folder examples. On Windows platform this folder is typically located in C:\Users\username\share\expo\examples. To run the program select the test structures by means of the menu File > Load Examples
Click on on the toolbar to perform the steps of structure solution.
Three test structures are supplied and described in the section Tutorials.
Contact |
If you are having trouble during the installation contact corrado.cuocci@ic.cnr.it
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