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[ccp4bb]: xyzlimit



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Dear All :

I am shooting myself into the foot both barrels on a
special spacegroup. I suppose the answer is trivial but
I must have a mental block.
I use :

.....etc
#-------------------- crystallographic project data -----------------------
# the unit cell dimensions
set cell = ( 140.080  140.080  271.630  90.00  90.00  90.00 )
# spcgrp
set spacegroup = ( p43212 )
# spcgrp no. in symm
set symm = ( 96 )
# FFTSYMMETRY
set sfsg = ( p43212 )
# fftgrid GRID
# set grid = ( SAMPLE 3 ) does not work for SFALL
set grid = ( 128 128 512 ) <--- note : nx=2n, ny=nx, nz=8n (n=64) as per FFT
instructions
# the asymm unit box for SFALL/FFT
# set xyzlim = (ASU) does not work for EXTEND
# set xyzlim = ( 0 1 0 1 0 0.25 ) for p212121
# set xyzlim = ( 0 1  0 1  0 0.33333 ) for p31
# set xyzlim = ( 0 1  0 1  0 0.166667 ) for p61
set xyzlim =   ( 0 1  0 1  0 0.125 ) <--- per instructions and tables
# -----------------------------------------------------------
....etc

REFMAC, EXTEND, and FFT run fine.

ARP finally gets mad at me as follows:

  File name for input map file on unit   3 : rc1_32.ext
                               file size = 4328324  ;  logical name MAPIN1


           Number of columns, rows, sections ...............  129  129   65
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  128    0
128    0   64
           Grid sampling on x, y, z ........................  128  128  512
           Cell dimensions ................................. 140.08000
140.08000 271.63000  90.00000  90.00000  90.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................    -0.75020
           Maximum density .................................     2.35497
           Mean density ....................................     0.00003
           Rms deviation from mean density .................     0.18626
           Space-group .....................................   96
           Number of titles ................................    1

 Titles : 1FO

 MAPIN1
 Map grid (X,Y,Z) 128 128 512
 Map limits X   0 128                         Recommended   0  64
 Map limits Y   0 128                         Recommended   0  64
 Map limits Z   0  64 <== This is incorrect   Recommended   0 256
<!--SUMMARY_BEGIN-->

 ***** ERROR *****
<!--SUMMARY_END-->

What is different in ARP compared to the other programs that take my grid
input?
Do I need xyzlimits in (0 128 0 128 0 64) format and not fractional?
Do I need the FULL cell in the xyzlimits? But this is not P1 as in general
cases?

Thanks, BR

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R-freedom 's just another word for nothing left to loose
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Bernhard Rupp
Macromolecular Crystallography               Phone (925) 423-3273
LLNL-BBRP L448                               Phax  (925) 424-3130
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Livermore, CA 94551                          email    br@llnl.gov
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EU Mirror  http://www.dl.ac.uk/CCP/CCP14/ccp/web-mirrors/llnlrupp
Private email/URL                       http://www.vienna-air.com
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