Re: structure solution terminology

According to the IUCr it should be named 'other'. See here: cif tag 'atom_sites_solution_primary' best wishes, Arie On Thu, 17 Dec 2015, Leonid Solovyov wrote: What's the right nickname for the

Re: structure solution terminology

Dear Lubomir, I' afraid that I might not get exactly what you mean. Are you talking about something you actually use or are you looking for a term on a method that exists somewhere "out there" and that you would like to use potentially? Assuming the latter, the closest I could think of is

Re: structure solution terminology

Perfect ! But fancy a sentence in your future paper : Crystal structure was solved by other method. lubo On Thu, 17 Dec 2015, A. van der Lee wrote: According to the IUCr it should be named 'other'. See here: cif tag 'atom_sites_solution_primary'

RE: structure solution terminology

IUCr. itself is not always coherent. Sometime the dictionary speaks about "real space" (see the link which Arie has posted: http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_sites_solution_primary.html), sometimes about "direct space" (your link:

RE: structure solution terminology

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

RE: structure solution terminology

In fact, one could agree with you. The problem is that RMC name has already been reserved, maybe even patented :-) Best wishes, Lubo On Thu, 17 Dec 2015, Mike Glazer wrote: But the original question was: What's the right nickname for the method of structure solution from powders, which

Re: structure solution terminology

Lubomir Smrcok wrote the following on 17/12/2015 16:48: Sorry, Arie, genetic algorithm (or its relatives) does not shuffle electron density, just atom coordinates. And with the atom coordinates the electron density is shuffled, not? The unit cell electron density is just the convolution of

Re: structure solution terminology

> > Brute force is a nicer way of putting it than blind luck :-) Does "Tour de force" work in American ? I have had that get by US reviewers, though they otherwise correct my English :-) Alan. __ * Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *

Re: structure solution terminology

Sorry, Arie, genetic algorithm (or its relatives) does not shuffle electron density, just atom coordinates. Taking them the procedure (not GA itself) calculates structure factors and compares them to the "observed" structure factors (their squares, or intensities). Decision making process of

RE: structure solution terminology

Dear Arie, I would argue that this distinction between electron density and atomic form factors represents an important difference in method. If you have good single crystal data on a compound with covalent bonding, you will see that the electron density significantly differs from the

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

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

RE: structure solution terminology

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.