Thanks, Ian, So as long as only the orientation matrix is used from the call to RBFRO1, and the latter calculates the OM BEFORE changing the cell parameters, the results should be OK?
I was a bit puzzled by some of the results (but with convolutoin of two cell's crystal symmetry and NCS in the AU, the results are pretty much at the limit of my understanding, even with Eleanor's nice classification list at the end). I have a lot of old versions of CCP4 kicking around, so I'll go back in time until I find one that doesn't give the warning (supposing it can still read the new MTZ) and see if the results are the same, in which case I need help of another sort. Or try the modification you suggested (I'm still using CCP4 6.2 built from source) ed Ian Tickle wrote:
Edward Looking at the code again more carefully (always a good idea!) I realise that I jumped too quickly to the wrong conclusion. At worst the warning message you got is merely alarmist and misleading! All it's saying is that the unit cells are different - not a surprise! The cells used in the calculation are correct. What happens is that the cell for the 1st crystal is stored in the COMMON block and that cell is used to calculate the OM for the 1st MTZ file. Then the 2nd crystal comes along and its cell is compared with the one that was stored, triggering the warning message. However that's all it does; the cell for the 2nd crystal is the one that is used to calculate the OM for the 2nd MTZ file. The message can be eliminated in the way I suggested by inserted a CALL XYZINIT before the call to RBFRO1 in almn.f . Cheers -- Ian On 10 December 2012 21:47, Edward A. Berry <ber...@upstate.edu <mailto:ber...@upstate.edu>> wrote: I am experimenting with ALMN cross-rotation using some old known structures. I was surprised to see what seems to be a requirement for the cell dimensions of the two crystals to be the same. Is that the case? Excerpts from the log follow. eab Data line--- CROSS 5 30 . .. OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: /a/denzo/als060729/azx02/__chbc1azx02r12.mtz . . . * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 170.1490 181.3120 240.5010 90.0000 90.0000 90.0000 . . . OPENED INPUT MTZ FILE Logical Name: HKLIN2 Filename: /a/denzo/ant101master/ant101___complete.mtz . . . * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 128.7980 168.5290 231.6520 90.0000 90.0000 90.0000 . . . Inconsistency in Cell Dimensions - replacing old: Old cell: 170.14900 181.31200 240.50101 90.00000 90.00000 90.00000 New cell: 128.79800 168.52901 231.65199 90.00000 90.00000 90.00000 If it is really changing the cell parameters of one of the datasets, won't that distort the patterson and interfere with correlation? Am I doing something wrong? The two files are specified as HKLIN and HKLIN2
