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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
POB 808 Emerg (800) 313-2310
Livermore, CA 94551 email br@llnl.gov
URL http://www-structure.llnl.gov
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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