The XDS package comprises two compressed tar-files containing the documentation and the executable programs, respectively.
To obtain a local copy of the XDS documentation (and the .INP file templates), download the compressed tar-file named XDS_html_doc.tar.gz to your Desktop. Uncompress and untar the downloaded file. This will create a directory named XDS_html_doc that you can locally access for consultation with your browser. The downloaded tar-file is no longer needed and can be deleted.
For downloading select the tar-file appropriate for your computer and operating system.
| name of tar-file for downloading | processor | operating system |
|---|---|---|
| XDS-INTEL64_Linux_x86_64.tar.gz | Intel, AMD | Linux x86_64, 64 bit |
| XDS-OSX_64.tar.gz | Intel (emulated on Apple Silicon) | mac OS Yosemite or newer |
| XDS-Apple_M1.tar.gz | Apple Silicon Chip M1 | macOS Big Sur or newer |
The downloaded file contains the executables as mentioned in the table below.
| Executable | Programs that can be called by the user are in bold face. |
| xds | Program for processing rotation images using a single CPU at each cluster node. |
| xds_par | Multi-processor version of xds for up to 99 CPUs at each cluster node. |
| xscale | Scaling program for XDS-produced data sets (single-processor version). |
| xscale_par | Multi-processor version of xscale for up to 99 CPUs. |
| xdsconv | Converts reflection intensities determined by XDS to amplitudes in a format suitable for various structure solution program packages. |
| 2cbf | Program to convert various detector image formats to CBF. |
| merge2cbf | Program to convert (and merge) a series of detector images from their native format to CBF. |
| cellparm | Computes mean cell constants from a number of XDS-runs. |
| pix2lab | Helps to find the correct mapping of image pixels to the laboratory frame. |
| geocorr | independent utility program for computing correction tables used for analysis of electron diffraction patterns by XDS or nXDS. |
| rezel | Utility program to analyze lattice symmetry and test for relation with another crystal description. |
| The following programs are called only by XDS | |
| forkxds | Shell script invoked by XDS for distributing computations to the nodes of a cluster. |
| mcolspot | invoked by forkxds as a main program in single-processor mode for spot finding. |
| mcolspot_par | invoked by forkxds as a main program running under OpenMP for spot finding. |
| mintegrate | invoked by forkxds as a main program in single-processor mode for integration. |
| mintegrate_par | invoked by forkxds as a main program running under OpenMP for integration. |
System or administrator privileges are not required for a private installation. The XDS package is just a folder containing the executables listed above and all you have to do for installation is to include this folder in the search path for executables.
Uncompress and untar the downloaded file. This will create a directory on your machine containing the executables listed above. All executables must be moved to a location included in the search path for executables, say $HOME/bin/ for a private installation or /usr/local/bin/ for a system-wide installation (which requires administrator privileges).
Alternatively, you could edit your standard personal initialization file
( ~/.bashrc or ~/.bash_login or ~/.zshrc , e.g. ) to include the line
export PATH="/full_path_name_of_downloaded_XDS_directory:$PATH"
In addition you could add the command
This completes installation of the XDS package. As a check you can open a new terminal window and issue the command which xds or which 2cbf or which forkxds.
NOTE that installation of XDS under macOS Catalina first requires the command
xattr -dr com.apple.quarantine full_path_name_to/XDS-OSX_64/*
in order to avoid the message "quarantine because untrusted software".
Additional work is only needed for installation of XDS on a cluster system of computer nodes in a networked (NFS) environment where each node may in turn consist of several CPU cores sharing a common address space. To prevent being asked for a password each time by each of the nodes, use of authentication keys for ssh is recommended. For each user such a key can be generated by the following procedure.
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