Hi,
Use keyword "GRID" in the script to set values:
GRID <nx> <ny> <nz>
The following general restrictions must be observed:
<nx> >= 2 * HMAX + 1
<ny> >= 2 * KMAX + 1
<nz> >= 2 * LMAX + 1
In addition there are further space group dependent conditions as follows
(where `n' is an integer, i.e. <nz> must be even, for instance):
<nx> <ny> <nz>
P1 - 2n 2n
P21 2n 4n 2n
P21212 4n 4n 4n
P21212a '' '' ''
P212121 '' '' ''
P4122/P4322 4n 4n 8n
P41212/P43212 '' '' ''
P31/P32 6n 6n 6n
P3/R3 '' '' ''
P3121/p3221 '' '' ''
P61/P65 6n 6n 12n
Ref: CCP4 manual
Check both programs that you used. Hope this helps.
Thanks,
Debanu.
-----Original Message-----
From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of whittle
Sent: Thursday, October 11, 2007 2:05 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] SFALL grid
Hi:
I am trying to generate structure factors from a mask/map that I made with
NCSMASK. I get the following error message in SFALL:
The program run with command: sfall HKLOUT "/tmp/whittle/109_5_7_1_mtz.tmp"
MAPIN "/home/whittle/projects/109_5/CCP4/center_50.msk"
has failed with error message
SFALL: Grid too small- NZ must be > 2*Lmax+1
Which grid is this referring to? The grid used by SFALL or by NCSMASK when I
initially generated the map? How does one choose an appropriate grid and extent
for these programs?
Thanks for your help!
--James
