Thank you Robbie.. And good old CAD fixed it from ccp4i too Data line--- labin file_number 1 E1 = I_detw E2 = SIGI_detw Data line--- xname file_number 1 E1 = Petr E2 = Petr Data line--- dname file_number 1 E1 = detw1 E2 = detw1 Data line--- dpname file_number 1 Petr detw1 twinmap Data line--- dcell file_number 1 Petr detw1 63.157 63.352 118.253 90.0 90.0 90.0 Data line--- dwave file_number 1 Petr detw1 1.44555 Comment line--- ## This script run with the command ########## Comment line--- # /Applications/ccp4-8.0/bin/cad HKLIN1 "/Users/eleanor/CCP4I2_PROJECTS/twinmap/detwin_job1-IMEANa.mtz" HKLOUT "/Users/eleanor/CCP4I2_PROJECTS/EdTaylor/detwin_job1-IMEANa_editdname1.mtz"
On Tue, 5 Apr 2022 at 15:16, Robbie Joosten <robbie_joos...@hotmail.com> wrote: > Hi Eleanor, > > I actually add the wavelength to an mtz file with CAD: > > cad \ > HKLIN1 $WORKDIR/raw_nowavel.mtz \ > HKLOUT $WORKDIR/raw.mtz \ > <<eof >> $WORKDIR/mtz_creation.log > LABIN FILE 1 ALLIN > DWAVELENGTH FILE_NUMBER 1 1 $WAVELENGTH > END > eof > > I have no experience adding dataset names as these are inherited from the > mmCIF reflection files I use. > > Cheers, > Robbie > > > -----Original Message----- > > From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> On Behalf Of Eleanor > > Dodson > > Sent: Tuesday, April 5, 2022 15:47 > > To: CCP4BB@JISCMAIL.AC.UK > > Subject: [ccp4bb] sftools > > > > > > > > Does ANYONE know how to use this useful but ultra-frustrating program?? > > > > I have an mtz file which lacks WAVElength AND Dataset name. > > > > I try to follow the sftools documentation, and get an output file which - > > lacks WAVElength AND Dataset name. > > > > > > Grrrr > > > > > > sftools <<eof > > > > READ "detwin_job1-IMEANa.mtz" mtz > > SET DWAVE 1.2 WAVElength AND Dataset name. > > write "detwin_job1-IMEANab.mtz" mtz > > EXIT > > YES > > eof > > > > > > ________________________________ > > > > > > To unsubscribe from the CCP4BB list, click the following link: > > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
