That looks simpler!
On Tue, 5 Apr 2022 at 15:37, Paul Bond <[email protected]> wrote: > Hi Eleanor, > > This is how you would do something similar in gemmi with ccp4-python: > > import gemmi > > mtz = gemmi.read_mtz_file("input.mtz") > dataset = mtz.add_dataset("mydataset") > dataset.crystal_name = "mycrystal" > dataset.project_name = "myproject" > dataset.wavelength = 1.44555 > for column in mtz.columns: > column.dataset_id = dataset.id > mtz.write_to_file("output.mtz") > > Cheers, > Paul > > > On Tue, 5 Apr 2022 at 15:30, Eleanor Dodson < > [email protected]> wrote: > >> 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 <[email protected]> >> 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 <[email protected]> On Behalf Of Eleanor >>> > Dodson >>> > Sent: Tuesday, April 5, 2022 15:47 >>> > To: [email protected] >>> > 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 >> > ######################################################################## 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/
