We're having some problems essentially because AFAICS Mosflm (and also D*Trek) don't recognise the 'full' Hermann-Mauguin symbols for space groups.
For example for space group no 18 with the 'short' H-M symbol 'P 2/1 2/1 2' in the setting with 'full' H-M symbol 'P 2 2/1 2/1' the programs choose the correct conventional cell as say a=60, b=70, c=90 (according to the convention a<=b<=c). But then unless I've missed something obvious, they only seem to give the option to assign the short H-M symbol; however the problem is that this doesn't uniquely define the full H-M symbol (which in turn uniquely defines the general equivalent positions), and of course in this case there are 3 possibilities (i.e. with the 2-fold rotation axis along a, b or c resp.). Then the user, seeing that there is only one option for SG 18, assumes that the program knows what it's doing and naturally selects that, whereas in fact it doesn't: it incorrectly equates the full H-M symbol to the short one, and of course havoc breaks loose from there on! Is there any reason why the programs don't allow the complete set of full H-M symbols to be assigned (they are of course all defined in syminfo.lib)? Cheers -- Ian Disclaimer This communication is confidential and may contain privileged information intended solely for the named addressee(s). It may not be used or disclosed except for the purpose for which it has been sent. If you are not the intended recipient you must not review, use, disclose, copy, distribute or take any action in reliance upon it. If you have received this communication in error, please notify Astex Therapeutics Ltd by emailing [EMAIL PROTECTED] and destroy all copies of the message and any attached documents. Astex Therapeutics Ltd monitors, controls and protects all its messaging traffic in compliance with its corporate email policy. The Company accepts no liability or responsibility for any onward transmission or use of emails and attachments having left the Astex Therapeutics domain. Unless expressly stated, opinions in this message are those of the individual sender and not of Astex Therapeutics Ltd. The recipient should check this email and any attachments for the presence of computer viruses. Astex Therapeutics Ltd accepts no liability for damage caused by any virus transmitted by this email. E-mail is susceptible to data corruption, interception, unauthorized amendment, and tampering, Astex Therapeutics Ltd only send and receive e-mails on the basis that the Company is not liable for any such alteration or any consequences thereof.
