Background

A system was required to deposit structural data in a format which could be readily accessed by users of the single crystal X-ray service at UMIST. The data had to be protected and available to every user via software found on any computer running the most common operating systems, e.g. Linux, Mac-OS, NT, Windows 95, 98, and 2000.

After looking at various sources for crystallographic software, e.g. sincris, it was decided to develop an in house software package to handle this problem.

It was also decided that an internet interface should be used to distribute the data as all the operating systems have a web browser and therefore a universal system could readily be developed. The internet was the ideal medium for delivering this system.

The program Depo (data depositing software) was developed with the initial idea to make it compatible with a data server hosted through a website interface which could be run using any common web server e.g., Apache. The cross compatibility was important so that even Microsoft personal webserver (available with Win98) and IIS server available with Win2000 professional could be used to distribute the data if necessary.

Design Brief

In order to develop the source code a design brief needed to be constructed. This design brief would set the initial goals of the software being written.

The initial model followed the manual movement of files into a logical folder hierarchy via a networked connection initially using mapped network drives.

Each single crystal structure was defined by an unique six digit code;A three letter prefix from the initials of the supervisor of the group submitting the structure followed by a two digit number defined by the number of structures submitted and finally a single letter suffix to define the year of submission, a = 2000, b = 2001, c = 2002, etc.

The program had also to go further than the manual movement of files which was already being carried out in department (although slow and hard to teach to new users) in the construction of an individual html file (for use as a webpage) containing important information on the crystal structure.

Finally the program would also have to generate a database file by extracting information from the CIF, this information would also be added to the individual webpage. The design brief was simplified into three objectives of the software. Follow the links to see how each objective was achieved in the application of the design brief: