For each observation or measurement, HKL, d*TREK, and all other common programs to my knowledge add up the bits of each relfection from its parts. They do not add parts of of other reflections (even if symmetry-related) into a reflection. Reflections for which only part of the Bragg peak is measured are tossed out. For example, at the beginning and end of a scan there are partial reflections which cannot be made full. (I am aware that one can take a partial measurement and scale it up by the inverse of its so-called partiality to make it into a fake full reflection.) One can use the "NO MERGE ORIGINAL INDEX" macro of scalepack and output the individual measurements of denzo or HK that have had scale factors applied. This file can be a converted to a d*TREK reflectiion file with SCA2DTREK and then the individual measurements averaged with dtscaleaverage to get statistics such as Rmeas, completeness, reduced ChiSq, multiplicity, and a Table 1 suitable for framing in your Nature paper. The unique reflection list output could have the multiplicity of each unique reflection added pretty trivially if there is a demand for this. Jim
_____ From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Shya Biswas Sent: Friday, July 15, 2011 6:20 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] output individual redundancies Hi, I was wondering if anyone knows what HKL 2000 does? Does it merge all partials and treat it as one, because often times I noticed with increase in partials the redundancy increases. Shya On Fri, Jul 15, 2011 at 1:24 PM, James Holton <jmhol...@lbl.gov> wrote: At the risk of asking a question to which I should already know the answer: do partials "count" as "redundancy"? That is, in SCALA, is the number of "observations" the number of recorded spots? Or is it the number of recorded spots after adding partials? If it is the latter, what happens if you collect more than 360 degrees of data? Does the second pass through a given unmerged hkl index count as "more partials" or is it now somehow upgraded to an "independent" observation? Then again, in Eastern English the word "redundancy" has a negative connotation, and the output of SCALA actually uses the word "multiplicity". I wonder if that makes unmerged partials "redundant"? -James Holton MAD Scientist On 7/15/2011 8:09 AM, Ed Pozharski wrote: On Fri, 2011-07-15 at 09:26 +0100, Phil Evans wrote: Ed. You could count them from the unmerged output as you say, or I could make you a special version of SCALA or Aimless maybe next week Phil, that would be fantastic! Hope there is broader interest in such option (beyond Robbie and myself). I'll try unmerged output in the meantime. Ed.
