Re: [ccp4bb]: FW: OASIS under redhat linux 6.2 bug ?!

[Quan Hao <qh22@cornell.edu>]

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Dear Mike,

You need to make a couple of corrections:

1) Remove cell and SPG lines as OASIS will read these from the .mtz file
(if you do need this lines, use upper case for CELL and SPG P 41).

2) All the numbers after CON and HCO should be multiplied by 4 as these
are the numbers of atoms in the UNIT cell , not asymmetric unit).

Hope this will help.

Quan  

Donovan Michael wrote:
> 
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> ***          CCP4 home page http://www.ccp4.ac.uk         ***
> 
> 
> 
> -----Original Message-----
> From: Donovan Michael
> To: 'C.C.Ballard '
> Sent: 7/26/01 12:35 PM
> Subject: OASIS under redhat linux 6.2
> 
> Dear ALL,
>                   I'm using OASIS to try and phase a 2 angstrom
> dataset with Xe atoms. I've been using the command file:
> 
>   ##
>   oasis HKLIN xegal1_trn.mtz HKLOUT xegal1_trn_oasis1.mtz << eof
>   TITLE DIRECT PHASING OF OAS XEGAL1 DATA
>   cell 38.6902 38.6902 191.7950 90.0000 90.0000 90.0000
>   SPG 76
>   CON C 2856 N 828 O 864 S 12 XE 16
>   HCO XE 16
>   FIT
>   LCE 20
>   KMIN 0.05
>   CYC 1
>   OAS
>   ANO Xe 7.795
>   POS Xe  0.3193  0.3788  0.1649  1       1.0
>   Xe      0.3788  0.6807  0.9149  2       1.0
>   Xe      0.6807  0.6212  0.6649  3       1.0
>   Xe      0.6212  0.3193  0.4149  4       1.0
>   Xe      0.8953  0.7462  0.6638  5       1.0
>   Xe      0.2538  0.8953  0.9138  6       1.0
>   Xe      0.7462  0.1047  0.4138  7       1.0
>   Xe      0.1047  0.2538  0.1638  8       1.0
>   Xe      0.3967  0.8959  0.9678  9       1.0
>   Xe      0.6033  0.1041  0.4678  10      1.0
>   Xe      0.8959  0.6033  0.7178  11      1.0
>   Xe      0.1041  0.3967  0.2178  12      1.0
>   Xe      0.5610  0.7825  0.6552  13      1.0
>   Xe      0.2175  0.5610  0.9052  14      1.0
>   Xe      0.7825  0.4390  0.4052  15      1.0
>   Xe      0.4390  0.2175  0.1552  16      1.0
>   LABIN F1=FO SIGF1=SIGFO F2=DANO SIGF2=SIGDANO
>   END
>   eof
> 
>   However I keep on getting a core dump. I'm running the program on
> redhat linux 6.2.
> 
>   I wonder if you could offer any suggestions which might correct this
> problem.
> 
>   Yours sincerely
> 
>   Mike Donovan
> 
> 

-- 
-----------------------------------------------------------
Quan Hao, PhD                       Tel: 607-254-8983
Associate Director, MacCHESS
Wilson Synchrotron Laboratory       Fax: 607-255-9001
Cornell University, NY 14853-8001   Email: qh22@cornell.edu
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