Re: [ccp4bb]: cns mtz conversion

["Edward A. Berry" <EABerry@LBL.gov>]

Jan Dohnalek wrote:

>  Data line--- format '(6X,3F5.0,6X,F10.3,17X,F10.3)'
> ---------------------------------------------
> Can actually f2mtz read a 'two-line line'. Is that my problem?
> Jan

This was answered by Ulrich Baumann a while back. The Fortran
format statement allows multi-line records, the new line is 
indicated by '/' in the format list. There should be
an example like this in the documentation, if there isn't:

---

• To: Anastassis Perrakis <perrakis@nki.nl>
• Subject: Re: [ccp4bb]: Q: how to convert CNS density modified file to mtz forarp/warp?
• From: Ulrich Baumann <ulrich.baumann@ibc.unibe.ch>
• Date: Tue, 20 Nov 2001 12:28:23 +0100 (MET)
• Cc: Woo Cheol Lee <aa17037@mail.ecc.u-tokyo.ac.jp>, ccp4bb@dl.ac.uk
• In-reply-to: <3BFA3309.6000402@nki.nl>
• Sender: owner-ccp4bb@dl.ac.uk

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

> 
> My tactique is to use an 'awk' script to get an ASCII file with
> 'H K L Fobs SigFobs PHI FOM' which can then be imported as a formatted
> ASCII file via CCP4i and 'f2mtz'. You can not directly import the CNS
> file simply because the info extends over 2 lines and 'f2mtz' can not
> handle that (at least I could never find out).


Yes it is possible.


f2mtz HKLIN model_phase.hkl HKLOUT tmp.mtz<<+ TITLE converted from cns
skip 14 
CELL 110.1033 142.7889 125.4570 90.0000 104.8521 90.0000
 LABOUT H K L FC PHIC FOM HLA HLB HLC HLD
CTYPE H H H F P W A A A A
 FORMAT '(6x,3F5.0,9x,2f10.3,11x,f10.3,/,28x,f10.3,2(10x,f10.3),/,28x,f10.3)'>
SYMM C2
+

if the file looks like this (beware of format errors)

 NREFlection= 51239
 ANOMalous=FALSe { equiv. to HERMitian=TRUE}
 DECLare NAME=F_MODEL DOMAin=RECIprocal TYPE=COMP END
 DECLare NAME=FOM_MODEL DOMAin=RECIprocal TYPE=REAL END
 DECLare NAME=PA_MODEL DOMAin=RECIprocal TYPE=REAL END
 DECLare NAME=PB_MODEL DOMAin=RECIprocal TYPE=REAL END
 DECLare NAME=PC_MODEL DOMAin=RECIprocal TYPE=REAL END
 DECLare NAME=PD_MODEL DOMAin=RECIprocal TYPE=REAL END
 GROUp TYPE=HL
     OBJEct=PA_MODEL
     OBJEct=PB_MODEL
     OBJEct=PC_MODEL
     OBJEct=PD_MODEL
 END
 INDE 2 0 0 F_MODEL= 0.000 0.000 FOM_MODEL= 0.000
                   PA_MODEL= 0.000 PB_MODEL= 0.000 PC_MODEL= 0.000
                   PD_MODEL= 0.000
 INDE 4 0 0 F_MODEL= 0.000 0.000 FOM_MODEL= 0.000
                   PA_MODEL= 0.000 PB_MODEL= 0.000 PC_MODEL= 0.000
                   PD_MODEL= 0.000
 INDE 6 0 0 F_MODEL= 0.000 0.000 FOM_MODEL= 0.000
                   PA_MODEL= 0.000 PB_MODEL= 0.000 PC_MODEL= 0.000
                   PD_MODEL= 0.000

---