CCP14
Methods, Problems and Solutions
GSAS (General Structure Analysis System) Rietveld powder diffraction and Single Crystal software
GSAS - Premature Termination of Refinement in GENLES without losing current refinement state
The CCP14 Homepage is at http://www.ccp14.ac.uk
[The reference to use for GSAS in any resulting publications is:
A.C. Larson and R.B. Von Dreele, "General Structure Analysis System
(GSAS)", Los Alamos National Laboratory Report LAUR 86-748 (1994).]
Email extract: Premature Termination of GENLES but keeping current refinement information
X-Sender: Bob Von Dreele
Date: Thu, 08 Mar 2001 08:05:55 -0700
To: "L. Cranswick"
Subject: Re:
Dear Lachlan,
See below...
.
.
.
After each cycle GENLES updates the exp file with all information. So if
you kill a run it will reflect the results of the last completed cycle.
Beware though, killing GENLES when it is inverting the matrix & updating
the exp file can ruin the exp file. It's safe to kill it while it's working
through a histogram (any kind). Previously processed points in that
histogram will have the new values in them. I do this thing quite often
with proteins. Also note that GENLES can "go uphill" a bit in the minimization.
Bob
|