I agree with Yaroslav Filinchuk's thoughts:
"However, the "structure solution in direct space" does not attempt to
work in the reciprocal space - all the manipulations are done in the
direct space."
RMC, normal MC, genetic algorithms, they all shuffle electron density in
some or another way in real space. So 'real space structure solution'
sounds the best, and 'real space' is better than 'direct space' as to
avoid confusion with 'direct methods'.
Arie
ps: we should propose a new possible data value for
_atom_sites_solution_primary
By the way the data value vecmap (real-space vector search) is, I
suppose, equivalent to a real-space Patterson search, which is indeed
not the same as RMC, normal MC, genetic algorithms or other shuffle
methods.
Mike Glazer wrote the following on 17/12/2015 12:50:
But the original question was:
What's the right nickname for the method of structure solution from powders,
which instead of analyzing electron (nuclear) density shuffles atoms or
molecules around a cell and compares experimental and calculated patterns ?
That's what we do with RMC in practice. We use RMC to create models and then
compare with experimental patterns.
Mike
Professor A M Glazer
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" Je ne te parlerai que cristaux" L. Pasteur (1850)
http://ukcatalogue.oup.com/product/9780198744306.do
-----Original Message-----
From: Radovan Cerny [mailto:radovan.ce...@unige.ch]
Sent: 17 December 2015 11:03
To: Mike Glazer <mike.gla...@physics.ox.ac.uk>; Lubomir Smrcok <uachs...@savba.sk>;
Leonid Solovyov <l_solov...@yahoo.com>
Cc: rietveld_l@ill.fr
Subject: RE: structure solution terminology
RMC covers only a part of the "Direct space methods", not for example methods
using evolution algorithms.
Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto :
radovan.ce...@unige.ch
URL : http://www.unige.ch/sciences/crystal/cerny/rcerny.htm
-----Message d'origine-----
De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de
Mike Glazer Envoyé : jeudi 17 décembre 2015 11:49 À : Lubomir Smrcok; Leonid
Solovyov Cc : rietveld_l@ill.fr Objet : RE: structure solution terminology
This all sounds like Reverse MonteCarlo (RMC) modelling. We have used this with
PDF analysis.
Mike Glazer
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