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 <[log in to unmask]>:
> 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: [log in to unmask]
> alternative email: [log in to unmask]
> web page:
>
>
>
>
>
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