Presentation of Data
html Page
The program automatically extracts important crystallographic information from a standard archive CIF generated from WINGX and writes it into a database and custom webpage for each crystal structure. If an archive CIF is not present the program will request another suitable file and prompt the user to fill in any fields not successfully retrieved.
file naming and CHIME
The program also create links within the webpage to the CIF file, a rtf format ciftable file extracted from the CIF tables using CIFTAB and two XYZ files using the unique structure code to name the files. The program attempts to check the existence of the files being linked to within the html document and as a safeguard if no XYZ files are found the program will invoke ortep and load the current CIF file (or any file) so that the user could generate XYZ files. XYZ files can be associated with the MDL plug-in CHIME and in a browser enhanced with CHIME a user can readily extract bond lengths, angles and other important statistic directly from the website.
The program can also accept a comment from the crystallographer and this is written into the document along with a link to a subdirectory created if the picture file option is activated by the user.
Invoice Subroutine
A further feature is the creation of an invoice file for each structure, this is loaded into WordPad by Depo from which the user can print and e-mail the invoice to the person who submitted the crystals for analysis to notify them of completion. The invoice can also be reopened and reprinted at a later date.
The importance of presenting the data spread from the Depo output into the webserver to provide a more user friendly and informative service.