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Hi Josh F2MTZ is the program you want. I would recommend using the 2-liner Perl script that I made (and which is given in the program documentation http://www.ccp4.ac.uk/dist/html/f2mtz.html#cns): #!/usr/bin/perl until(($_=<>)=~/\binde/i){} do{s/\b[a-z]\S*\s*//gi;print}while(<>); Usage: cut & paste it, save it (e.g. as 'cnshkl.pl'), make it executable (chmod +x cnshkl.pl), then run it like so: cnshkl.pl in.hkl > out.hkl This strips out all the CNS-specific text and leaves you with a completely numeric file that can easily be read by f2mtz in free format. The bonus of this is that it relieves you completely of the headaches of counting the no of header lines to skip, working out nasty Fortran formats and other potential irritations such as E-format numbers which will thwart attempts to use a fixed-format read. Then run f2mtz _without_ the SKIP or FORMAT options, e.g. something like: f2mtz HKLIN out.hkl HKLOUT out.mtz <<EOF CELL ... SYMM ... LABO H K L F ... CTYP H H H F ... NAME PROJECT ... CRYSTAL ... DATASET ... TITL ... EOF The only downside of using free format is that you must convert _all_ the data columns without exception in the input file: you can't be selective as is possible with fixed format, but then it's trivial to use MTZUTILS to remove any columns you don't want. HTH! -- Ian > -----Original Message----- > From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On > Behalf Of xtal_bb > Sent: Friday, April 21, 2006 8:49 AM > To: [email protected] > Subject: [ccp4bb]: CNS hkl file to MTZ > > *** 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 > > > Disclaimer This communication is confidential and may contain privileged information intended solely for the named addressee(s). It may not be used or disclosed except for the purpose for which it has been sent. If you are not the intended recipient you must not review, use, disclose, copy, distribute or take any action in reliance upon it. If you have received this communication in error, please notify Astex Therapeutics Ltd by emailing [EMAIL PROTECTED] and destroy all copies of the message and any attached documents. Astex Therapeutics Ltd monitors, controls and protects all its messaging traffic in compliance with its corporate email policy. The Company accepts no liability or responsibility for any onward transmission or use of emails and attachments having left the Astex Therapeutics domain. Unless expressly stated, opinions in this message are those of the individual sender and not of Astex Therapeutics Ltd. The recipient should check this email and any attachments for the presence of computer viruses. Astex Therapeutics Ltd accepts no liability for damage caused by any virus transmitted by this email. E-mail is susceptible to data corruption, interception, unauthorized amendment, and tampering, Astex Therapeutics Ltd only send and receive e-mails on the basis that the Company is not liable for any such alteration or any consequences thereof.
