Hi James, This isn't a direct answer to your question, but you can assign these on the Scala command line input, thus:
name run 1 project AUTOMATIC crystal DEFAULT dataset WAVE1 name run 2 project AUTOMATIC crystal DEFAULT dataset WAVE2 I am assuming that this would be your next step anyhow. Best wishes, Graeme 2009/4/9 James Foadi <james_fo...@yahoo.co.uk>: > Dear all, > (apologies for those being tired of similar questions...) > I have tried using CAD on an "unscaled" MTZ from Mosflm. > All I wanted to do was to change crystal name, dataset name and project name. > This is what I got: > > > ------------------------------------------------------------------------------------------------------------------------------------- > <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> > <html> <!-- CCP4 HTML LOGFILE --> > <hr> > <!--SUMMARY_END--></FONT></B> > <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> > <pre> > > ############################################################### > ############################################################### > ############################################################### > ### CCP4 6.1: CAD version 6.1 : 20/01/09## > ############################################################### > User: unknown Run date: 9/ 4/2009 Run time: 16:20:40 > > > Please reference: Collaborative Computational Project, Number 4. 1994. > "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, > 760-763. > as well as any specific reference in the program write-up. > > <!--SUMMARY_END--></FONT></B> > Data line--- TITLE Changing crystal, dataset and project names > Data line--- LABIN FILE_NUMBER 1 ALL > Data line--- DPNAME FILE_NUMBER 1 New New NONISO > Data line--- DRENAME FILE_NUMBER 1 New New Insulin_01 Dataset_01 > Data line--- END > No CTYP lines input for file: 1 > Indices output even if all data items flagged "missing" > Warning, NOT all LABOUT data lines given > > OPENED INPUT MTZ FILE > Logical Name: HKLIN1 Filename: exp_01/in1_MS_1_001.mtz > > * Title: > > Untitled > > * Base dataset: > > 0 HKL_base > HKL_base > HKL_base > > * Number of Datasets = 1 > > * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: > > 1 New > New > New > 81.6000 81.6000 33.6000 90.0000 90.0000 120.0000 > 0.92000 > > * Number of Columns = 18 > > * Number of Reflections = 40898 > > * Missing value set to NaN in input mtz file > > * Number of Batches = 100 > > * Column Labels : > > H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP > MPART FLAG BGPKRATIOS > > * Column Types : > > H H H Y B J Q J Q R R R R R R I I R > > * Associated datasets : > > 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > > * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) > > 81.6000 81.6000 33.6000 90.0000 90.0000 120.0000 > > * Resolution Range : > > 0.00109 0.32315 ( 30.345 - 1.759 A ) > > * Sort Order : > > 0 0 0 0 0 > > * Space group = 'H3' (number 146) > > > File 1 is a multi-record MTZ file. > Inputting a multi-record file to CAD is an unmitigated disaster! > Please use MTZUTILS. > > <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> > CAD: Input file is unmerged MTZ file. > CAD: Input file is unmerged MTZ file. > Times: User: 0.1s System: 0.0s Elapsed: 0:00 > </pre> > </html> > <!--SUMMARY_END--></FONT></B> > ------------------------------------------------------------------------------------------------------------------------------ > > So it would appear that CAD is no good for this sort of files. What should I > use, then? > I have tried looking into mtzutils, but I don't see how to do it. > > Anyone for help? > > J > > Dr James Foadi PhD > Membrane Protein Laboratory > Diamond Light Source Ltd. > Diamond House > Harwell Science and Innovation Campus > Didcot > Oxfordshire > OX11 0DE > United Kingdom > > > office email: james.fo...@diamond.ac.uk > alternative email: j.fo...@imperial.ac.uk > web page: > > > > >
