date:20180821

Re: Rietveld

2018-08-21 Thread Alan Hewat

*>   credit should be given to Rietveld for developing and distributing his
software *
No-one is disputing that, even if Rietveld himself never gave credit to
anyone else. In Rietveld (1969) he merely `*thanks Drs B. O. Loopstra and
B. van Laar for their suggestions and helpful criticism*'. Yet according to
vL  he had been
hired as a postdoc to contribute to a problem they had been working on..
His home page  is an extreme example, where
others are only credited for their hommage to him.

Gauss and Legendre's work shows that science is not performed by
individuals in a vacuum.
*Now we call it "Least Squares Refinement" and not "Gauss Refinement".*
__
*   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
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RE: Rietveld

2018-08-21 Thread AlanCoelho

It seems that even the origin of least squares is debateable:

 

https://blog.bookstellyouwhy.com/carl-friedrich-gauss-and-the-method-of-least-squares
 

 

"That Gauss was the first to define the method of least squares was contested 
in his day. Adrien-Marie Legendre first published a version of the method in 
1805"

 

I though this discussion would divide the community but from Armel’s pole (good 
idea) it hasn’t. 

 

The Rietveld method is an implementation of the method of least squares with 
the function being minimized changed to suite powder diffraction. Looking at 
the least squares formulae as defined by Gauss, Eq. (1) at:

 

https://books.google.com.au/books?id=gtoTkL7heS0C 

 
=RA1-PA193=RA1-PA193=Charles+fredrick+gauss+and+non-linear+least+squares=bl=ZAS84VXPuo=CZR3HPkPEEY4sxMfCHerAako3qQ=en=X=2ahUKEwj-i6PGt_rcAhWBM94KHbt_AZMQ6AEwAnoECAgQAQ#v=onepage=Charles%20fredrick%20gauss%20and%20non-linear%20least%20squares=false

 

or at:

 

https://en.wikipedia.org/wiki/Least_squares

 

we see that it is familiar except that f describes a diffraction pattern. 
Fitting to the powder data itself (rather than first performing data reduction 
in the form of extracting intensities) is what is implied by Gauss and it seems 
odd that this was not considered by many. 

 

Also, computer code for performing least squares on powder data is 70% 
identical (in my estimate) to performing least squares on single crystal data. 
In fact, if only Gaussian peak shapes are considered then its 90% identical. I 
should know as computer code that perform derivatives on structural parameters 
for single crystal data are exactly the same code used to perform derivatives 
on powder data.

 

My feelings are similar to Scott Speakman in that credit should be given to 
Rietveld for developing and distributing his software; if more was done by 
Rietveld in regards to developing f then all the better.

 

All the best

Alan Coelho

 

 

From: rietveld_l-requ...@ill.fr  On Behalf Of Scott 
Speakman
Sent: Wednesday, 22 August 2018 4:35 AM
To: Rietveld_l@ill.fr
Subject: RE: Rietveld

 

It is interesting to read this conversation and to hear the various points of 
view. 

 

I have one point for consideration to add, and would love to hear the opinion 
of those who were more closely involved in those early days:  I was always 
under the impression that the nomenclature "Rietveld technique" evolved mostly 
because Hugo Rietveld freely distributed the programming code for others to 
use, and allowed the code to be used and incorporated into other programs 
without ever requesting licensing fees or the like.  In that case, the name 
"Rietveld technique" isn't used to credit the inventor(s) of the methodology, 
but rather to acknowledge the author of the original programming code.  

 

 


Kind Regards,

Scott A Speakman, Ph.D.
Principal Scientist- XRD


Tel
Mob

+1 800 279 7297
+1 508 361 8121



Malvern Panalytical Inc.
117 Flanders Road
Westborough MA 01581
United States

  scott.speak...@panalytical.com
  www.malvernpanalytical.com


 


This email and any files transmitted with it are confidential and maybe legally 
privileged. Such message is intended solely for the use of the individual or 
entity to whom they are addressed. Please notify the originator of the message 
if you are not the intended recipient and destroy all copies of the message. 
Please note that any use, dissemination, or reproduction is strictly prohibited 
and may be unlawful. 



The way we want to do business:   The 
value of Integrity - Code of Business Ethics

 

From: rietveld_l-requ...@ill.fr   
mailto:rietveld_l-requ...@ill.fr> > On Behalf Of Le 
Bail Armel
Sent: Tuesday, August 21, 2018 11:09 AM
To: Rietveld_l@ill.fr  
Subject: Re: Rietveld

 

The >1500 subscribers can vote... :

 

https://doodle.com/poll/gh3v3nfhue599w23

 

Best,

 

Armel

 

 

 

> Message du 21/08/18 19:10
> De : "Alan Hewat"   >
> A : "rietveld_l@ill.fr  "   >
> Copie à : 
> Objet : Re: Rietveld
> 
> 

> As a matter of course we didn't took part in the discussion... (Schenk) 

> ...people pretending now to speak in place of Loopstra should stop to do so 
> (Le Bail)

What a contrast of style and substance. Late believers are true believers, and 
Passion evicts Doubt.
>


> 

Seeking sanity, I refer back to Miguel and the meaning of truth and knowledge.:
>

> Scientists cannot ask anyone for the

Re: Rietveld

2018-08-21 Thread Alan Hewat

Scott. If for commercial reasons you don't wish to disclose the details of
Panalytical's code,  I suggest you reference "code based on the Rietveld
code - Rietveld (1969) Reactor Centrum Nederland Report RCN-104 (which
contains the original code).  My version is on:
http://www.ccp14.ac.uk/ccp/web-mirrors/hewat-rietveld/
__
*   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
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Send commands to  eg: HELP as the subject with no body text
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++

Re: Rietveld

2018-08-21 Thread Alan Hewat

Scott. If you use the code distributed by Rietveld, you should certainly
acknowledge it as "the Rietveld program/code" as I did in my Harwell
report  1973_The_Rietveld_Program_for_the_Profile_Refinement_of_
Neutron_Diffraction_Powder_Patterns_AERE_R7350-von_Dreele_annotations.pdf



In that case you should also list the actual code you use, as I did. Alan.

On Tue, 21 Aug 2018 at 20:36, Scott Speakman 
wrote:

> It is interesting to read this conversation and to hear the various points
> of view.
>
>
>
> I have one point for consideration to add, and would love to hear the
> opinion of those who were more closely involved in those early days:  I was
> always under the impression that the nomenclature "Rietveld technique"
> evolved mostly because Hugo Rietveld freely distributed the programming
> code for others to use, and allowed the code to be used and incorporated
> into other programs without ever requesting licensing fees or the like.  In
> that case, the name "Rietveld technique" isn't used to credit the
> inventor(s) of the methodology, but rather to acknowledge the author of the
> original programming code.
>
>
>
>
>
>
> Kind Regards,
>
>
> *Scott A Speakman, Ph.D. *Principal Scientist- XRD
>
__
*   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
++
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Send commands to  eg: HELP as the subject with no body text
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++

RE: Rietveld

2018-08-21 Thread Scott Speakman

It is interesting to read this conversation and to hear the various points of 
view.

I have one point for consideration to add, and would love to hear the opinion 
of those who were more closely involved in those early days:  I was always 
under the impression that the nomenclature "Rietveld technique" evolved mostly 
because Hugo Rietveld freely distributed the programming code for others to 
use, and allowed the code to be used and incorporated into other programs 
without ever requesting licensing fees or the like.  In that case, the name 
"Rietveld technique" isn't used to credit the inventor(s) of the methodology, 
but rather to acknowledge the author of the original programming code.



Kind Regards,

Scott A Speakman, Ph.D.
Principal Scientist- XRD


Tel
Mob

+1 800 279 7297
+1 508 361 8121


Malvern Panalytical Inc.
117 Flanders Road
Westborough MA 01581
United States

scott.speak...@panalytical.com
www.malvernpanalytical.com



This email and any files transmitted with it are confidential and maybe legally 
privileged. Such message is intended solely for the use of the individual or 
entity to whom they are addressed. Please notify the originator of the message 
if you are not the intended recipient and destroy all copies of the message. 
Please note that any use, dissemination, or reproduction is strictly prohibited 
and may be unlawful.


The way we want to do business: The value of Integrity - Code of Business 
Ethics


From: rietveld_l-requ...@ill.fr  On Behalf Of Le 
Bail Armel
Sent: Tuesday, August 21, 2018 11:09 AM
To: Rietveld_l@ill.fr
Subject: Re: Rietveld


The >1500 subscribers can vote... :



https://doodle.com/poll/gh3v3nfhue599w23



Best,



Armel






> Message du 21/08/18 19:10
> De : "Alan Hewat" 
> mailto:alan.he...@neutronoptics.com>>
> A : "rietveld_l@ill.fr" 
> mailto:Rietveld_l@ill.fr>>
> Copie à :
> Objet : Re: Rietveld
>
>
> As a matter of course we didn't took part in the discussion... (Schenk)
> ...people pretending now to speak in place of Loopstra should stop to do so 
> (Le Bail)
What a contrast of style and substance. Late believers are true believers, and 
Passion evicts Doubt.
>

>
Seeking sanity, I refer back to Miguel and the meaning of truth and knowledge.:
>
> Scientists cannot ask anyone for the absolute truth  (A consideration valid 
> for one but also for two)
> By 
> absolute
>  truth I meant universal or divine truth. We can certainly ask everyone for 
> the complete truth as they perceive it - opinion, the first kind of knowledge 
> according to the Dutch 
> philosopher,
>  and "the only source of falsity" :-) Scientists try to approach the second 
> kind of knowledge (reason). The third kind is divine truth, and even Armel 
> cannot ask for that.

>
On Tue, 21 Aug 2018 at 17:44, Le Bail Armel 
mailto:le-bail.ar...@orange.fr>> wrote:
>

> Dear Rietvelders,

>

> The last sentence of the van Laar & Schenk paper is  :
>
> "It seems to us justiﬁed to replace the name ‘Rietveld method’
> in the future by the working title of the past: ‘proﬁle method,’
> or to honour the inventor by using ‘Loopstra method’."
>
> So, shame on Rietveld for having stolen Loopstra idea and mathematics
> from van Laar. Shame also for having modified a paper from Henk Schenk
> telling early the "true."
>
> Thanks to Bob van Laar for being so obviously modest and not
> considering that his mathematics matter in the method.
>
> Hope that among the 700 readers there are a few like me finding
> that paper completely incoherent and not convincing at all.
>
> The fact is that Hugo Rietveld was convinced that he was the
> main conceiver of the method and it is absolutely not impossible
> that Loopstra was only one of the numerous guys who had the idea
> tor fit a complete powder pattern instead of extracted intensities.
> Rietveld himself could be one of such guys. He decided to thank

> Loopstra and van Laar "for their suggestions and helpful criticisms".

> And this supposes that Loopsta and van Laar have very probably

> read the paper before submission and seen clearly that Rietveld

> was the only author of that now most cited 1969 paper...
>
> One of the main surprising sentence in the paper is :
> "If the community had awarded this (Loopstra & Rietveld, 1969)
> paper the recognition it deserved, the described proﬁle reﬁnement
>

Re: Rietveld

2018-08-21 Thread Le Bail Armel

The >1500 subscribers can vote... :

 

https://doodle.com/poll/gh3v3nfhue599w23

 

Best,

 

Armel

 

 

 

> Message du 21/08/18 19:10
> De : "Alan Hewat" 
> A : "rietveld_l@ill.fr" 
> Copie à : 
> Objet : Re: Rietveld
> 
>
> As a matter of course we didn't took part in the discussion... (Schenk)
> ...people pretending now to speak in place of Loopstra should stop to do so 
> (Le Bail)
What a contrast of style and substance. Late believers are true believers, and 
Passion evicts Doubt.
>

> 
Seeking sanity, I refer back to Miguel and the meaning of truth and knowledge.:
>
> Scientists cannot ask anyone for the absolute truth  (A consideration valid 
>for one but also for two) 
> By absolute truth I meant universal or divine truth. We can certainly ask 
> everyone for the complete truth as they perceive it - opinion, the first kind 
> of knowledge according to the Dutch philosopher, and "the only source of 
> falsity" :-) Scientists try to approach the second kind of knowledge 
> (reason). The third kind is divine truth, and even Armel cannot ask for that.


>

On Tue, 21 Aug 2018 at 17:44, Le Bail Armel  wrote:
>

> Dear Rietvelders,

>  

> The last sentence of the van Laar & Schenk paper is  :
> 
> "It seems to us justiﬁed to replace the name ‘Rietveld method’ 
> in the future by the working title of the past: ‘proﬁle method,’ 
> or to honour the inventor by using ‘Loopstra method’."
> 
> So, shame on Rietveld for having stolen Loopstra idea and mathematics
> from van Laar. Shame also for having modified a paper from Henk Schenk
> telling early the "true."
> 
> Thanks to Bob van Laar for being so obviously modest and not 
> considering that his mathematics matter in the method.
> 
> Hope that among the 700 readers there are a few like me finding
> that paper completely incoherent and not convincing at all.
> 
> The fact is that Hugo Rietveld was convinced that he was the
> main conceiver of the method and it is absolutely not impossible
> that Loopstra was only one of the numerous guys who had the idea
> tor fit a complete powder pattern instead of extracted intensities.
> Rietveld himself could be one of such guys. He decided to thank

> Loopstra and van Laar "for their suggestions and helpful criticisms".

> And this supposes that Loopsta and van Laar have very probably

> read the paper before submission and seen clearly that Rietveld

> was the only author of that now most cited 1969 paper...
> 
> One of the main surprising sentence in the paper is :
> "If the community had awarded this (Loopstra & Rietveld, 1969) 
> paper the recognition it deserved, the described proﬁle reﬁnement 
> method would probably not be named after Rietveld alone. From the 
> point of view of historical correctness this would have been much 
> closer to the truth."
> 
> Indeed, in that 1969 paper one can find :
> "In neutron powder diffraction, it is customary to use as 
> least-squares data the integrated values of the diffraction peaks, 
> even when these consist of more than one Bragg reflexion. The loss 
> of information inherent in this technique can, however, be eliminated 
> by using the complete observed powder pattern in a direct manner 
> (Rietveld, 1967). This method determines the esti-mates of the 
> structure parameters by finding a least-squares fit between the 
> observed and calculated profile intensities."
> 
> So, Loopstra cosigns a paper in 1969 with Rietveld in which he
> recognizes using the Rietveld method as described in the Rietveld
> 1967 paper !
> 
> Later Loopstra published many papers referencing the Rietveld 
> 1969 paper.
> 
> My conclusion is that people pretending now to speak in place
> of Loopstra should stop to do so.
> 
> Best,
> 
> Armel Le Bail
> 
> 
>

> Message du 21/08/18 16:01
> > De : h.sch...@uva.nl
> > A : Rietveld_l@ill.fr
> > Copie à : 
> > Objet : [SUSPECTED SPAM] Rietveld
> > 
> >We were worried that our article was not reaching the powder 
> >crystallographers as it was published, although Open Access, in Acta Cryst 
> >A. Jim Kaduk advised me to use this excellent list-server, so I became 
> >member and posted our message. Now I�m happy to mention that since that day 
> >Acta A counted almost 700 downloads for the paper, so we clearly reached our 
> >goal.
> > 
> > I was also pleased to follow the discussion, very lively and interesting, 
> > and thank all contributors. The discussion was led day and night by our 
> > excellent chair/moderator, Alan Hewat. 
> > Alan, you did a fantastic job, summarising, adding information and making 
> > essential links. Thank you very very much!
> > 
> > As a matter of course we didn�t took part in the discussion, but now I like 
> > to make one comment on the question �why now�. This is a quite long story 
> > and carries a lot of non-scientific information. So it couldn�t be part of 
> > our paper, but may be once it will be written down and published in the 
> > IUCr Newsletter.
> > 
> > Henk Schenk
> 
> 
>

Re: Rietveld

2018-08-21 Thread Alan Hewat

*> As a matter of course we didn't took part in the discussi**on... *
(Schenk)
*> ...**people pretending now to speak in place **of Loopstra should stop
to do so *(Le Bail)
What a contrast of style and substance. Late believers are true believers,
and Passion evicts Doubt.

Seeking sanity, I refer back to Miguel and the meaning of truth and
knowledge.:
> *Scientists cannot ask anyone for the absolute truth*  (A consideration
valid for one but also for two)
By absolute  truth I meant
universal or divine truth. We can certainly ask everyone for the complete
truth as they perceive it - opinion, the first kind of knowledge according
to the Dutch philosopher , and "the only source of
falsity" :-) Scientists try to approach the second kind of knowledge
(reason). The third kind is divine truth, and even Armel cannot ask for
that.

On Tue, 21 Aug 2018 at 17:44, Le Bail Armel  wrote:

> Dear Rietvelders,
>
>
>
> The last sentence of the van Laar & Schenk paper is  :
>
> "It seems to us justiﬁed to replace the name ‘Rietveld method’
> in the future by the working title of the past: ‘proﬁle method,’
> or to honour the inventor by using ‘Loopstra method’."
>
> So, shame on Rietveld for having stolen Loopstra idea and mathematics
> from van Laar. Shame also for having modified a paper from Henk Schenk
> telling early the "true."
>
> Thanks to Bob van Laar for being so obviously modest and not
> considering that his mathematics matter in the method.
>
> Hope that among the 700 readers there are a few like me finding
> that paper completely incoherent and not convincing at all.
>
> The fact is that Hugo Rietveld was convinced that he was the
> main conceiver of the method and it is absolutely not impossible
> that Loopstra was only one of the numerous guys who had the idea
> tor fit a complete powder pattern instead of extracted intensities.
> Rietveld himself could be one of such guys. He decided to thank
>
> Loopstra and van Laar "for their suggestions and helpful criticisms".
>
> And this supposes that Loopsta and van Laar have very probably
>
> read the paper before submission and seen clearly that Rietveld
>
> was the only author of that now most cited 1969 paper...
>
> One of the main surprising sentence in the paper is :
> "If the community had awarded this (Loopstra & Rietveld, 1969)
> paper the recognition it deserved, the described proﬁle reﬁnement
> method would probably not be named after Rietveld alone. From the
> point of view of historical correctness this would have been much
> closer to the truth."
>
> Indeed, in that 1969 paper one can find :
> "In neutron powder diffraction, it is customary to use as
> least-squares data the integrated values of the diffraction peaks,
> even when these consist of more than one Bragg reflexion. The loss
> of information inherent in this technique can, however, be eliminated
> by using the complete observed powder pattern in a direct manner
> (Rietveld, 1967). This method determines the esti-mates of the
> structure parameters by finding a least-squares fit between the
> observed and calculated profile intensities."
>
> So, Loopstra cosigns a paper in 1969 with Rietveld in which he
> recognizes using the Rietveld method as described in the Rietveld
> 1967 paper !
>
> Later Loopstra published many papers referencing the Rietveld
> 1969 paper.
>
> My conclusion is that people pretending now to speak in place
> of Loopstra should stop to do so.
>
> Best,
>
> Armel Le Bail
>
>
> > Message du 21/08/18 16:01
> > De : h.sch...@uva.nl
> > A : Rietveld_l@ill.fr
> > Copie à :
> > Objet : [SUSPECTED SPAM] Rietveld
> >
> >We were worried that our article was not reaching the powder
> crystallographers as it was published, although Open Access, in Acta Cryst
> A. Jim Kaduk advised me to use this excellent list-server, so I became
> member and posted our message. Now I�m happy to mention that since that day
> Acta A counted almost 700 downloads for the paper, so we clearly reached
> our goal.
> >
> > I was also pleased to follow the discussion, very lively and
> interesting, and thank all contributors. The discussion was led day and
> night by our excellent chair/moderator, Alan Hewat.
> > Alan, you did a fantastic job, summarising, adding information and
> making essential links. Thank you very very much!
> >
> > As a matter of course we didn�t took part in the discussion, but now I
> like to make one comment on the question �why now�. This is a quite long
> story and carries a lot of non-scientific information. So it couldn�t be
> part of our paper, but may be once it will be written down and published in
> the IUCr Newsletter.
> >
> > Henk Schenk
>
>
> ++
> Please do NOT attach files to the whole list  >
> Send commands to  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/
>

Re: Rietveld

2018-08-21 Thread Le Bail Armel

Dear Rietvelders,

 

The last sentence of the van Laar & Schenk paper is  :

"It seems to us justiﬁed to replace the name ‘Rietveld method’ 
in the future by the working title of the past: ‘proﬁle method,’ 
or to honour the inventor by using ‘Loopstra method’."

So, shame on Rietveld for having stolen Loopstra idea and mathematics
from van Laar. Shame also for having modified a paper from Henk Schenk
telling early the "true."

Thanks to Bob van Laar for being so obviously modest and not 
considering that his mathematics matter in the method.

Hope that among the 700 readers there are a few like me finding
that paper completely incoherent and not convincing at all.

The fact is that Hugo Rietveld was convinced that he was the
main conceiver of the method and it is absolutely not impossible
that Loopstra was only one of the numerous guys who had the idea
tor fit a complete powder pattern instead of extracted intensities.
Rietveld himself could be one of such guys. He decided to thank

Loopstra and van Laar "for their suggestions and helpful criticisms".

And this supposes that Loopsta and van Laar have very probably

read the paper before submission and seen clearly that Rietveld

was the only author of that now most cited 1969 paper...

One of the main surprising sentence in the paper is :
"If the community had awarded this (Loopstra & Rietveld, 1969) 
paper the recognition it deserved, the described proﬁle reﬁnement 
method would probably not be named after Rietveld alone. From the 
point of view of historical correctness this would have been much 
closer to the truth."

Indeed, in that 1969 paper one can find :
"In neutron powder diffraction, it is customary to use as 
least-squares data the integrated values of the diffraction peaks, 
even when these consist of more than one Bragg reflexion. The loss 
of information inherent in this technique can, however, be eliminated 
by using the complete observed powder pattern in a direct manner 
(Rietveld, 1967). This method determines the esti-mates of the 
structure parameters by finding a least-squares fit between the 
observed and calculated profile intensities."

So, Loopstra cosigns a paper in 1969 with Rietveld in which he
recognizes using the Rietveld method as described in the Rietveld
1967 paper !

Later Loopstra published many papers referencing the Rietveld 
1969 paper.

My conclusion is that people pretending now to speak in place
of Loopstra should stop to do so.

Best,

Armel Le Bail




> Message du 21/08/18 16:01
> De : h.sch...@uva.nl
> A : Rietveld_l@ill.fr
> Copie à : 
> Objet : [SUSPECTED SPAM] Rietveld
> 
>We were worried that our article was not reaching the powder crystallographers 
>as it was published, although Open Access, in Acta Cryst A. Jim Kaduk advised 
>me to use this excellent list-server, so I became member and posted our 
>message. Now I�m happy to mention that since that day Acta A counted almost 
>700 downloads for the paper, so we clearly reached our goal.
> 
> I was also pleased to follow the discussion, very lively and interesting, and 
> thank all contributors. The discussion was led day and night by our excellent 
> chair/moderator, Alan Hewat. 
> Alan, you did a fantastic job, summarising, adding information and making 
> essential links. Thank you very very much!
> 
> As a matter of course we didn�t took part in the discussion, but now I like 
> to make one comment on the question �why now�. This is a quite long story and 
> carries a lot of non-scientific information. So it couldn�t be part of our 
> paper, but may be once it will be written down and published in the IUCr 
> Newsletter.
> 
> Henk Schenk


++
Please do NOT attach files to the whole list 
Send commands to 
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/
++


++
Please do NOT attach files to the whole list 
Send commands to  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/
++

[SUSPECTED SPAM] Rietveld

2018-08-21 Thread h . schenk

We were worried that our article was not reaching the powder 
crystallographers as it was published, although Open Access, in Acta 
Cryst A. Jim Kaduk advised me to use this excellent list-server, so I 
became member and posted our message. Now I'm happy to mention that 
since that day Acta A counted almost 700 downloads for the paper, so 
we clearly reached our goal.


I was also pleased to follow the discussion, very lively and 
interesting, and thank all contributors. The discussion was led day 
and night by our excellent chair/moderator, Alan Hewat.
Alan, you did a fantastic job, summarising, adding information and 
making essential links. Thank you very very much!


As a matter of course we didn't took part in the discussion, but now 
I like to make one comment on the question 'why now'. This is a quite 
long story and carries a lot of non-scientific information. So it 
couldn't be part of our paper, but may be once it will be written 
down and published in the IUCr Newsletter.


Henk Schenk ++
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