Hi,
Concerning this point, it turned out that some scripts of mine (for
some historical good reasons) attribute "R" as column type for my
r-free-flag column. Changing it to "I" (which I think is more ccp4
standard) solved the problem. According to what I talked to Anastassis,
that must be a requirement from ccp4i. For several other programs there
was no problem (although I must recognize that I make a very limited use
of the ccp4 interface, ccp4i). Anyway, I will attach more to the
conventions, now.
Jorge
-------- Original Message --------
Subject: {Spam?} Re: [ccp4bb] warp/arp 7.0.1 to really use the Free R
flag
Date: Tue, 29 Apr 2008 11:01:41 +0200
From: Anastassis Perrakis <[EMAIL PROTECTED]>
To: [EMAIL PROTECTED]
CC: CCP4BB@JISCMAIL.AC.UK
References: <[EMAIL PROTECTED]>
Dear Jorge,
I was unable to reproduce the error you report with 7.0.1.
I selected an MTZ file, then chose 'use' FreeR flag and I run the job.
I get:
#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG arp_solvent
#CCP4I DATE 29 Apr 2008 10:56:28
#CCP4I USER Tassos
...
mtz labels taken: FP SIGFP FreeR_flag
...
FreeR will be used for monitoring and sigmaa calculations
...
Starting model: After refmac, R = 0.162 (Rfree = 0.170)
Could you please try to do the same with first building the standard
example (psp) and then adding waters?
It might be a problem with your mtz file.
Tassos
On Apr 28, 2008, at 15:22, [EMAIL PROTECTED] wrote:
Hi all,
We recently installed arp/warp 7.0.1 under ccp4i (CCP4_6.0.2).
The installation went fine. We just wanted to add water molecules to
the current model. We toggle to "use" in the box
"For refmac5 refinement do -use- the Free R flag"
Also, we choose the due flag in the box
Determine the free R label for reflections to be escluded from
refinement -FreeR_flag-"
When we ask the program to run, it does, but without using the
Free R-flag; it says "FreeR will not be used" in the log file and
the R-free is reported as 0.000. Curiously, the box where the free R
label is becomes blank.
We googled and searched archive lists (both warp and CCP4).
What the problem might be ?
Jorge
