Scale constant in Aimless or Scala should do it. I should probably make that
automatic.
I should probably also add a CIF reader to Pointless. Is there a good (easy)
C++ one out there?
Phil
Sent from my iPad
On 12 Feb 2013, at 08:08, Jens Kaiser kai...@caltech.edu wrote:
Ethan,
The last
On Tuesday, February 12, 2013 12:39:57 am Phil wrote:
Scale constant in Aimless or Scala should do it. I should probably make
that automatic.
scale constant did indeed persuade aimless/scala to run.
However, what seems to have happened is that aimless/scala expanded the original
[I, SIGI]
Ah I'm not sure about that. It may be possible to tell ctruncate not to do
this. Actually if you started with Fs you don't want to truncate the data.
Maybe use old truncate with the notruncate option
Phil
Sent from my iPad
On 12 Feb 2013, at 18:48, Ethan Merritt merr...@u.washington.edu
On Tuesday, February 12, 2013 09:52:19 am Phil wrote:
Ah I'm not sure about that. It may be possible to tell ctruncate not to do
this.
Actually if you started with Fs you don't want to truncate the data.
Pointless changes the Fs to Is, so you need to get back to Fs somehow.
Ethan
Hi Phil,
what I tend to do if I want to stay as close as possible to the
original data:
scala hklin some.mtz hklout tmp.mtz end_ip
RUN 1 BATCH 1 TO
ONLYMERGE
ANALYSE NONORMAL NOPLOT
SDCORR NOREFINE FIXSDB NOADJUST BOTH 1.0 0.0 0.0
INITIAL UNITY
REJECT 999.9 ALL 999.9
END
end_ip
You can do much the same with Aimless but I'm not sure about ctruncate. No
access to documentation at present
If the Is came from Fs by squaring them in Pointless then it is important not
to truncate them, just square root them
Phil
Sent from my iPhone
On 12 Feb 2013, at 19:46, Clemens
Hi all,
I've downloaded a structure factor file from the PDB that presents
itself as being triclinic. It contains F, sig(F), and Rfree only.
The P1-ness of this structure is dubious, however.
Pointless is 99.6% sure it's orthorhombic and puts out an mtz file
in P212121 containing
I
Ethan,
The last time I attempted similar things, I had to run rotaprep to
convince scala of using most things that did not come directly out of
mosflm, but that was before the pointless days.
As the reflections are already scaled in P1, I would consider it safe
to rely on the Pointless Rmerge
