How about 'brute force with some educated guesswork'! Brute force is a nicer way of putting it than blind luck :-)
See how that goes with reviewers! Pam -----Original Message----- From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of A. van der Lee Sent: Thursday, 17 December, 2015 7:24 AM To: rietveld_l@ill.fr Subject: Re: structure solution terminology 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 > Department of Physics > Parks Road > Oxford > OX1 3PU > United Kingdom > Tel/Fax: 44 1865 272290 > Mobile: 0778 696 0537 > ****************************************** > Vice-President of the International Union of Crystallography Emeritus > Professor of Physics and Emeritus Fellow of Jesus College Oxford > Visiting Professor at the University of Warwick Crystallographer > ****************************************** > " 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 > > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > -- ********************************************************************** A. van der Lee Institut Européen des Membranes CNRS - UMR 5635 Université de Montpellier II - Case Courrier 047 Place E. Bataillon 34095 MONTPELLIER Cedex 5 - FRANCE Tel : 33 (0) 4 67 14 91 35 Fax : 33 (0) 4 67 14 91 19 ********************************************************************** member of RECIPROCS - Réseau des Enseignants, Chercheurs et ITA Professionnels de la Cristallographie Structurale (French professional crystallographer network): http://metiersit.dsi.cnrs.fr/index.php?page=ReseauMetiers&codeBap=B **********************************************************************
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
