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I think, new lines are signalled by a '/' character for the format
descriptor, so
you can run f2mtz with the following script:
8<------------- snip -------------------------
#!/bin/bash
f2mtz hklin $1 hklout ${1%cv}mtz << eof
symmetry P1
cell 131.0 123.0 93.0 90.0 87.0 79.0
format '(6X,3F5.0,10X,2F10.3,9X,F10.3/,24X,F10.3,6X,F10.3,6X,F10.3,/24X,F10.3)'
skipline 14
labout H K L FP SIGFP FOM HLA HLB HLC HLD
ctypout H H H F Q W A A A A
PNAME PROJECT
DNAME a
XNAME a
end
eof
----------- snap ---------------->8
obviusly you have to adjust the other entries, especially ctypout, since I
do only guessed what FULL_MOD and FOM_MOD stand for.
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Fri, 21 Apr 2006, xtal_bb wrote:
> *** For details on how to be removed from this list visit the ***
> *** CCP4 home page http://www.ccp4.ac.uk ***
>
>
> Hi, everyone
> I have a crytal solved by molecular replacement and performed density
> modification with CNS 1.1 and a new hkl file is created. Now I would
> like to convert this new hkl file to mtz file to perform model
> building by automatic program like arp/warp or resolve...
>
> However I have no idea how to convert them and transfer all column
> information into mtz. Could anyone give me suggestions?
>
> my hkl file looks like this:
> NREFlection= 35582
> ANOMalous=FALSe { equiv. to HERMitian=TRUE}
> DECLare NAME=FULL_MOD DOMAin=RECIprocal TYPE=COMP END
> DECLare NAME=FOM_MOD DOMAin=RECIprocal TYPE=REAL END
> DECLare NAME=HLAM DOMAin=RECIprocal TYPE=REAL END
> DECLare NAME=HLBM DOMAin=RECIprocal TYPE=REAL END
> DECLare NAME=HLCM DOMAin=RECIprocal TYPE=REAL END
> DECLare NAME=HLDM DOMAin=RECIprocal TYPE=REAL END
> GROUp TYPE=HL
> OBJEct=HLAM
> OBJEct=HLBM
> OBJEct=HLCM
> OBJEct=HLDM
> END
> INDE 6 0 0 FULL_MOD= 59.092 266.854 FOM_MOD= 0.913
> HLAM= -0.332 HLBM= -6.034 HLCM= 0.000
> HLDM= 0.000
> INDE 9 0 0 FULL_MOD= 67.240 267.679 FOM_MOD= 0.936
> HLAM= -0.326 HLBM= -8.038 HLCM= 0.000
> HLDM= 0.000
> INDE 12 0 0 FULL_MOD= 153.690 4.798 FOM_MOD= 0.991
> HLAM= 54.169 HLBM= 4.547 HLCM= 0.000
> HLDM= 0.000
> INDE 15 0 0 FULL_MOD= 170.460 167.125 FOM_MOD= 0.991
> HLAM= -54.749 HLBM= 12.514 HLCM= 0.000
> HLDM= 0.000
> INDE 18 0 0 FULL_MOD= 28.990 288.227 FOM_MOD= 0.937
> HLAM= 2.578 HLBM= -7.828 HLCM= 0.000
> HLDM= 0.000
> INDE 21 0 0 FULL_MOD= 68.170 206.718 FOM_MOD= 0.993
> HLAM= -62.079 HLBM= -31.247 HLCM= 0.000
> HLDM= 0.000
> .......
>
> any recommendation will be very appreciated
>
> josh
>
