On a more general note, having looked at mtz2various it looks a lot
better than last time I used it, and the problem of keeping I's is a
separate issue.
But we still get fairly regular format conversion questions on both this
and the coot list. From memory, the most common questions concern
c
All formats I know except CNS have single records per reflection.
In CNS a reflection record can go over several lines - I know no way of
avoiding requiring a format tt to read such a record..
A clever programmer could parse a few lines and work one out, but in
fact the format is not nec. co
alTime: 05 Mar 2007 16:21:56.0880 (UTC)
FILETIME=[64E8B100:01C75F42]
> -Original Message-
> From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On
> Behalf Of Eleanor Dodson
> Sent: 05 March 2007 16:06
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] MTZ format conversion
Hello all and Hello Kevin,
I just have by now a probleme concerning this point and especially
concerning a CNS reflection file with PHASES. The main point is that CNS
consider Bijvooet as separate reflections (and far away from each other
in the file) whereas CCP4 uses 1 line for Bijvooet pair
This is possible but a bit of a pain.. - you need to make an mtz file,
convert it to the "multi record " format, go through a scala step to
reformat that then you get back to the mtz with
h k l Fmean Dano F+ F- Imean I+ I- all on one line..
I have such a script but it is not part of the Refle
OK, from the replies I've got a fully automatic CNS->MTZ conversion
utility which is part of CCP4, requires minimal or no user input and
converts the whole file, including gathering Bijvoet differences would
be a good thing.
Send me files and I will try and do it.
What I want is as many CNS f
Does anyone have a genuine CNS file (i.e. not exported from CCP4) which
has HL ABCD coeffs in it?
I need the complete file, and also the spacegroup and cell.
Thanks,
Kevin
OK, here's my first attempt at an automatic file converter. It's not
complete, but I think it should do the majority of files. What it does:
1. Reads a non-anomalous CNS file, either with or without labels in the
main data block. There must be a complete set of 'DECL' lines at the
beginning of
Here's an updated version of cns2mtz. The new version automatically
merges anomalous data, generates a full set of CCP4-style free sets from
the CNS test column, completes the data (unless you tell it not to), and
can take the cell and spacegroup information from a pdb file as well
as from the
How do you solve the anomalous data Q - this might be useful for SHELX
too - the reflections do not have to follow each other, or I believe
even by hkl and -h -k -l; they can be a symmetry equivalent..
E
Kevin Cowtan wrote:
Here's an updated version of cns2mtz. The new version automatically
m
When retrieving F/I/sigF data from an anomalous file, a group of F+/F-
(or I+/I- or sigF+/sigF-) is constructed.
For any reflection for which mapping into the CCP4 reciprocal ASU does
not require an inversion, the F is copied into F+. If an inversion is
required, it is copied into F-.
Therefore
board [mailto:[EMAIL PROTECTED] Im Auftrag von Kevin Cowtan
Gesendet: Montag, 5. März 2007 16:21
An: CCP4BB@JISCMAIL.AC.UK
Betreff: [ccp4bb] MTZ format conversion
On a more general note, having looked at mtz2various it looks a lot better than
last time I used it, and the problem of keeping I&#
MAIL.AC.UK
Betreff: Re: [ccp4bb] MTZ format conversion
All formats I know except CNS have single records per reflection.
In CNS a reflection record can go over several lines - I know no way of
avoiding requiring a format tt to read such a record..
A clever programmer could parse a few lines an
13 matches
Mail list logo
