> -Original Message-
> From: Winn, MD (Martyn) [mailto:martyn.w...@stfc.ac.uk]
> Sent: 12 June 2009 23:31
> To: Ian Tickle
> Cc: CCP4BB@JISCMAIL.AC.UK
> Subject: RE: [ccp4bb] mtz2various is broken [ was: Another pointless
> question ]
>
>
> I didn&#x
sage-
From: owner-ccp...@jiscmail.ac.uk [mailto:owner-ccp...@jiscmail.ac.uk]
On
Behalf Of Martyn Winn
Sent: 12 June 2009 20:46
To: Ethan Merritt
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] mtz2various is broken [ was: Another pointless
question ]
Apologies, have been away. I hope I have extracted
cp...@jiscmail.ac.uk [mailto:owner-
ccp...@jiscmail.ac.uk]
On
Behalf Of Martyn Winn
Sent: 12 June 2009 20:46
To: Ethan Merritt
Cc: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] mtz2various is broken [ was: Another pointless
question ]
Apologies, have been away. I hope I have extracted the relevant
Evans; Ethan Merritt; Eleanor
Dodson
Subject: RE: [ccp4bb] mtz2various is broken [ was: Another pointless question
]
Hi Martyn
Since seeing Ethan's last posting I guessed immediately, following on
from what Kevin had said earlier, that the program in Ethan's sequence
which made the
MAIL.AC.UK
> Subject: Re: [ccp4bb] mtz2various is broken [ was: Another pointless
> question ]
>
> Apologies, have been away. I hope I have extracted the relevant points
> from this thread.
>
> For the record, the CCP4 library also uses the symops to determine the
> spacegroup,
Apologies, have been away. I hope I have extracted the relevant points
from this thread.
For the record, the CCP4 library also uses the symops to determine the
spacegroup, when it can. Hence the observation below that mtzdmp and
refmac find the right spacegroup.
However there are plenty of cases
; > -Original Message-
> > From: owner-ccp...@jiscmail.ac.uk [mailto:owner-ccp...@jiscmail.ac.uk]
> On
> > Behalf Of George M. Sheldrick
> > Sent: 11 June 2009 17:17
> > To: CCP4BB@JISCMAIL.AC.UK
> > Subject: Re: [ccp4bb] mtz2various is broken [ was: Anoth
ree that using the symm ops is the
only
> safe way in the long term, but in the meantime we have to deal with
the
> fact that some programs are still using the numbers (or names).
>
> Cheers
>
> -- Ian
>
> > -Original Message-
> > From: owner-ccp...@jisc
iscmail.ac.uk [mailto:owner-ccp...@jiscmail.ac.uk]
On
> Behalf Of George M. Sheldrick
> Sent: 11 June 2009 17:17
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] mtz2various is broken [ was: Another pointless
> question ]
>
> Using the symmetry operators as the definitive source o
> Sent: 11 June 2009 16:56
> To: CCP4BB@jiscmail.ac.uk
> Subject: Re: [ccp4bb] mtz2various is broken [ was: Another pointless
> question ]
>
> Not sure if this is relevant, but all clipper programs (and I think
all
> programs wince 6.0) take the symmetry operators as the source f
Using the symmetry operators as the definitive source of space group
information, rather than the name or number of the space group, is the
only completely safe approach, and I am pleased to see that CCP4 now
does this. SHELX has worked this way since 1970, though in a moment of
weakness I allow
Not sure if this is relevant, but all clipper programs (and I think all
programs wince 6.0) take the symmetry operators as the source for the
spacegroup rather than the spacegroup symbol.
So I would expect changing the spacegroup number or symbol would not
affect most programs in any way.
It
Then it's clear what the problem is: whichever program created your file
put the wrong space group number in (or copied it from an input file).
For I2 it must be '4005' not '5', no question. This is the number found
in the $CLIBD/syminfo.lib entry under 'symbol ccp4':
begin_spacegroup
number 5
b
On Thursday 11 June 2009, Ian Tickle wrote:
> > -Original Message-
> > From: Ethan Merritt [mailto:merr...@u.washington.edu]
> > Sent: 11 June 2009 00:35
> > To: Ian Tickle
> > Cc: CCP4BB@jiscmail.ac.uk; Phil Evans
> > Subject: Re: mtz2various is broken [ was: Another pointless question ]
>
> -Original Message-
> From: Ethan Merritt [mailto:merr...@u.washington.edu]
> Sent: 11 June 2009 00:35
> To: Ian Tickle
> Cc: CCP4BB@jiscmail.ac.uk; Phil Evans
> Subject: Re: mtz2various is broken [ was: Another pointless question ]
>
> On Tuesday 09 June 2009 02:45:41 Ian Tickle wrote:
>
On Tuesday 09 June 2009 02:45:41 Ian Tickle wrote:
>
> Ethan - that's odd it works for me (CCP4 6.1.0) unless of course it got
> broken recently in 6.1.1:
I see the same problem in both 6.0.2 and 6.1.1.
I don't have a copy of 6.1.0 around to test.
Your version fails to convert space group "4005"
Sorry a follow-up to this: the space-group number shown thus in the CIF
file:
_symmetry.Int_Tables_number 4005
_symmetry.space_group_name_H-M 'I 1 2 1'
should be shown as 5 NOT 4005! SG nos > 230 are 'CCP4-isms', and
International Tables knows nothing about them! I2 is merely an
altern
Ethan - that's odd it works for me (CCP4 6.1.0) unless of course it got
broken recently in 6.1.1:
First an extract from the mtz2various log file:
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
70.3025 68.7834 93.7125 90. 94.1913 90.
* Resolution
On Friday 08 May 2009 10:36:28 Phil Evans wrote:
> I2 is always an alternative setting to C2, & Pointless (by default)
> will choose this (since 1.2.12 I think) if it gives a smaller beta
> angle than the C2 setting
>
> I am assured that this is the IUCr approved "standard", along with
> alw
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