[ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

[Hughes, Jonathan]

hi ian,
oh no! all those trump fans across the pond will love the "hypothesis of 
evolution" idea. they won't know the word "hypothesis" of course, but 
unfortunately you might get famous for it anyhow.
cheers
jon

Von: CCP4 bulletin board  Im Auftrag von Ian Tickle
Gesendet: Mittwoch, 1. Juli 2020 17:39
An: CCP4BB@JISCMAIL.AC.UK
Betreff: Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full 
dataset?


Yes this seems to be a common misunderstanding, that the meanings of words such 
as 'redundancy' have to be the same in an informal non-scientific context and 
in a formal technical/scientific context.

So we can say that in an informal context, 'redundancy' means "unnecessary 
duplication (or multiplication) without a purpose", and in a formal context it 
has come to mean, ever since John von Neumann pioneered the idea in the 1950s, 
"duplication / multiplication with the express purpose of improving the 
reliability of the outcome".  'Multiplicity / multiplication' is neutral with 
regard to purpose.

This divergence of meanings should hardly come as a surprise to anyone, and 
also not surprisingly the informal meaning tends to be rather ill-defined, for 
example 'theory' used informally means "hypothesis, hunch, speculation, 
conjecture etc.", whereas in a scientific context it has the precise meaning "A 
coherent 
statement or set of ideas that 
explains 
observed 
facts or 
phenomena and correctly predicts new 
facts or phenomena not previously observed, or which sets out the 
laws and principles of something known or 
observed; a hypothesis confirmed by observation, experiment etc." 
(https://en.wiktionary.org/wiki/theory).

"The Hypothesis of Evolution" anyone ?

Cheers

-- Ian




On Tue, 30 Jun 2020 at 14:30, Phil Evans 
mailto:p...@mrc-lmb.cam.ac.uk>> wrote:
I changed the annotation from “Redundancy” to “Multiplicity” in Scala, later in 
Aimless, after I was taken to task by Elspeth Garman with the argument as 
stated, that if it’s redundant why did you bother to measure it?

(this one could run and run …)

Phil

> On 30 Jun 2020, at 14:07, Ian Tickle 
> mailto:ianj...@gmail.com>> wrote:
>
>
> I agree about RAID but I would go a lot further.  There seems to be some 
> confusion here over the correct meaning of 'redundant' as used in a 
> scientific context.  I don't think looking it up in an English dictionary is 
> very helpful.  So as has been mentioned the non-scientific and rather 
> imprecise meanings are "not or no longer needed or useful; superfluous" or 
> "exceeding what is necessary or natural; superfluous" and "needlessly 
> repetitive; verbose".  In fact both redundant and abundant have the same 
> Latin etymology, and redundant literally means 're' (again) + 'unda' (wave), 
> i.e. 'repeating as a wave'.  The original meaning in English is in fact 
> 'over-abundant' and is still used in poetry with that meaning (e.g. "as 
> redundant as the poppies in the field").  There's of course also the meaning 
> 'dismissal from a job due to a need to reduce the head count' and from there 
> 'out of work', but that's relatively recent having been coined by a UK 
> Government official in the 1900s!
>
> The correct and totally precise scientific meaning which is appropriate in 
> the context of this discussion is to be found here: 
> https://en.wikipedia.org/wiki/Redundancy_(engineering) .  Note that it 
> applies equally to both hardware and software engineering:
>
> Redundancy is the duplication of critical components or functions of a system 
> with the intention of increasing reliability of the system, usually in the 
> form of a backup or fail-safe, or to improve actual system performance.
>
> Nothing there about not or no longer needed or useful, superfluous, 
> needlessly repetitive, verbose!  Note that 'multiplicity' totally fails to 
> carry the connotation of increasing the system reliability by duplication 
> (i.e. there are multiple copies but there's nothing that indicates the 
> justification for them).  Redundancy occurs in TMR (triple modular 
> redundancy) systems used (as I guess Bernhard knows well) in triplicated 
> control systems in commercial aircraft.  I don't know about you but I 
> wouldn't regard the extra two backup systems in TMR as 'not needed or useful' 
> when I'm an airline passenger !
>
> https://en.wikipedia.org/wiki/Triple_modular_redundancy
>
> More is always better when it's critical:
>
> https://www.isa.org/standards-and-publications/isa-publications/intech-magazine/2003/october/more-is-always-better-when-its-critical
>
> There's also the question of the same word (redundancy, multiplicity or 
> whatever) having different meanings according to context.  That's unavoidable 

Re: [ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

[Dirk Kostrewa]

Dear Kay & Gerard,

the only reason, why I want to count differently, is to distinguish 
between true and pseudo-multiplicity. Apparently, I get on thin ice by 
trying to define "identical" reflections ... maybe, instead, we should 
start working with unmerged data in all programs. If I remember 
correctly, this is something that Gerard proposed long time ago for 
phasing programs.


Best wishes,

Dirk.

On 01.07.20 11:52, Kay Diederichs wrote:

Dear Dirk,

one cannot fully correct radiation damage. Normal scaling procedures take care of the 
average decay by a smooth resolution-dependant function. Zero-dose extrapolation goes 
beyond that but needs all symmetry mates - this does not fulfill your definition of 
"identical".

If we really could correct radiation damage then we could collect data to high 
resolution from all crystals just by using very high dose, and solve structures 
much more easily.

How often you count a reflection is up to you; I don't see what you gain by 
this.

best,
Kay

Am 01.07.20 um 11:42 schrieb Dirk Kostrewa:

Dear Gerard and Kay,

yes, you are both right - I have totally forgotten radiation damage! And 
correcting for this really makes a difference!

However, if radiation damage is corrected for reflections measured at different 
time points under the same geometry, does anything speak against it, to average 
them and count them only once (say, for crystals measured multiple rounds of 
360 degrees to find identical geometries)?

Best wishes,

Dirk.

On 01.07.20 11:02, Gerard Bricogne wrote:

Dear Dirk,

   Aren't you for getting about radiation damage? The n measurements of
the same hkl with the same geometry would not be equivalent, although they
would enable the tracking of radiation damage without the confounding with
absorption effects that comes from considering symmetry-related hkls. I
mentioned that in my second message yesterday.

   The notion of "identical" reflections measurements is problematic for
the same reason that Heraclitus wrote (something like) "You cannot step
twice into the same river".


   With best wishes,

    Gerard.

--
On Wed, Jul 01, 2020 at 10:46:57AM +0200, Dirk Kostrewa wrote:

Dear Herman,

I think, your MPR proposal is a great idea and would like to second it! And
I would also like to propose that data processing programs just average
"identical" reflections measured under the same geometry and count them only
once (*), so that, in the end, we will get a realistic number of truly
independent measurements.

Cheers,

Dirk.

(*) I don't see a difference between measuring the same reflection with the
same geometry n-times and measuring it n-times as long (apart from, maybe,
catching instabilities in the experimental setup). Just averaging such
"identical" reflections would simplify the subsequent scaling process with
equivalent reflections that were measured under different geometry.

On 01.07.20 09:32, Schreuder, Herman /DE wrote:

Dear Bernard and other bulletin board members,

As Gerard mentioned, current data processing programs and table 1’s do
not make this distinction, but of course, you are free to ask the
community to introduce it.

My proposal to use “measurements per reflections” is not a joke. It
exactly describes what is meant by the parameter and it is easily
understood even by lay people like journal editors and referees, without
the need of lengthy explanations like the ones we have seen in this
thread.

I really would like to ask you to consider replacing
multiplicity/redundancy/abundancy by MPR. At minimum, it may prevent a
thread about completeness of data sets to be hijacked by a discussion on
whether use the name multiplicity of redundancy for the number of
measurements per reflection.

My 2 cents,

Herman

*Von:* CCP4 bulletin board  *Im Auftrag von
*Bernhard Rupp
*Gesendet:* Dienstag, 30. Juni 2020 17:50
*An:* CCP4BB@JISCMAIL.AC.UK
*Betreff:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
a full dataset?

*EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk


.…but there is a difference whether I measure the same identical hkl
over again or ‘preferably in more than one symmetry-equivalent
position’, to quote the

IUCr. So do we have a MPSR for the same reflection and a MPRR for the
related reflections?

Cacophonically yours,

BR

*From:*CCP4 bulletin board mailto:CCP4BB@JISCMAIL.AC.UK>> *On Behalf Of *John R Helliwell
*Sent:* Tuesday, June 30, 2020 08:36
*To:* CCP4BB@JISCMAIL.AC.UK 
*Subject:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
a full dataset?

Dear Herman,

I think that MPR is a very neat and tidy, excellent, proposal.

Moreover it uses the word “measurements”, and we are an experimental
based science.

I support it.

Great.

Greetings,

John

Emeritus Professor John R Helliwell DSc

  On 30 Jun 2020, at 15:10, Schreuder, Herman /DE
  mailto:herman.schreu...@sanofi.com>>
  wrote:

  

Re: [ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

[Kay Diederichs]

Dear Dirk,

one cannot fully correct radiation damage. Normal scaling procedures take care 
of the average decay by a smooth resolution-dependant function. Zero-dose 
extrapolation goes beyond that but needs all symmetry mates - this does not 
fulfill your definition of "identical". 

If we really could correct radiation damage then we could collect data to high 
resolution from all crystals just by using very high dose, and solve structures 
much more easily.

How often you count a reflection is up to you; I don't see what you gain by 
this.

best,
Kay

Am 01.07.20 um 11:42 schrieb Dirk Kostrewa:
> Dear Gerard and Kay,
> 
> yes, you are both right - I have totally forgotten radiation damage! And 
> correcting for this really makes a difference!
> 
> However, if radiation damage is corrected for reflections measured at 
> different time points under the same geometry, does anything speak against 
> it, to average them and count them only once (say, for crystals measured 
> multiple rounds of 360 degrees to find identical geometries)?
> 
> Best wishes,
> 
> Dirk.
> 
> On 01.07.20 11:02, Gerard Bricogne wrote:
>> Dear Dirk,
>>
>>   Aren't you for getting about radiation damage? The n measurements of
>> the same hkl with the same geometry would not be equivalent, although they
>> would enable the tracking of radiation damage without the confounding with
>> absorption effects that comes from considering symmetry-related hkls. I
>> mentioned that in my second message yesterday.
>>
>>   The notion of "identical" reflections measurements is problematic for
>> the same reason that Heraclitus wrote (something like) "You cannot step
>> twice into the same river".
>>
>>
>>   With best wishes,
>>
>>    Gerard.
>>
>> -- 
>> On Wed, Jul 01, 2020 at 10:46:57AM +0200, Dirk Kostrewa wrote:
>>> Dear Herman,
>>>
>>> I think, your MPR proposal is a great idea and would like to second it! And
>>> I would also like to propose that data processing programs just average
>>> "identical" reflections measured under the same geometry and count them only
>>> once (*), so that, in the end, we will get a realistic number of truly
>>> independent measurements.
>>>
>>> Cheers,
>>>
>>> Dirk.
>>>
>>> (*) I don't see a difference between measuring the same reflection with the
>>> same geometry n-times and measuring it n-times as long (apart from, maybe,
>>> catching instabilities in the experimental setup). Just averaging such
>>> "identical" reflections would simplify the subsequent scaling process with
>>> equivalent reflections that were measured under different geometry.
>>>
>>> On 01.07.20 09:32, Schreuder, Herman /DE wrote:
 Dear Bernard and other bulletin board members,

 As Gerard mentioned, current data processing programs and table 1’s do
 not make this distinction, but of course, you are free to ask the
 community to introduce it.

 My proposal to use “measurements per reflections” is not a joke. It
 exactly describes what is meant by the parameter and it is easily
 understood even by lay people like journal editors and referees, without
 the need of lengthy explanations like the ones we have seen in this
 thread.

 I really would like to ask you to consider replacing
 multiplicity/redundancy/abundancy by MPR. At minimum, it may prevent a
 thread about completeness of data sets to be hijacked by a discussion on
 whether use the name multiplicity of redundancy for the number of
 measurements per reflection.

 My 2 cents,

 Herman

 *Von:* CCP4 bulletin board  *Im Auftrag von
 *Bernhard Rupp
 *Gesendet:* Dienstag, 30. Juni 2020 17:50
 *An:* CCP4BB@JISCMAIL.AC.UK
 *Betreff:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
 a full dataset?

 *EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk
 

 .…but there is a difference whether I measure the same identical hkl
 over again or ‘preferably in more than one symmetry-equivalent
 position’, to quote the

 IUCr. So do we have a MPSR for the same reflection and a MPRR for the
 related reflections?

 Cacophonically yours,

 BR

 *From:*CCP4 bulletin board >>> > *On Behalf Of *John R Helliwell
 *Sent:* Tuesday, June 30, 2020 08:36
 *To:* CCP4BB@JISCMAIL.AC.UK 
 *Subject:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
 a full dataset?

 Dear Herman,

 I think that MPR is a very neat and tidy, excellent, proposal.

 Moreover it uses the word “measurements”, and we are an experimental
 based science.

 I support it.

 Great.

 Greetings,

 John

 Emeritus Professor John R Helliwell DSc

  On 30 Jun 2020, at 15:10, Schreuder, Herman /DE
  

Re: [ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

[Dirk Kostrewa]

Dear Gerard and Kay,

yes, you are both right - I have totally forgotten radiation damage! And 
correcting for this really makes a difference!


However, if radiation damage is corrected for reflections measured at 
different time points under the same geometry, does anything speak 
against it, to average them and count them only once (say, for crystals 
measured multiple rounds of 360 degrees to find identical geometries)?


Best wishes,

Dirk.

On 01.07.20 11:02, Gerard Bricogne wrote:

Dear Dirk,

  Aren't you for getting about radiation damage? The n measurements of
the same hkl with the same geometry would not be equivalent, although they
would enable the tracking of radiation damage without the confounding with
absorption effects that comes from considering symmetry-related hkls. I
mentioned that in my second message yesterday.

  The notion of "identical" reflections measurements is problematic for
the same reason that Heraclitus wrote (something like) "You cannot step
twice into the same river".


  With best wishes,

   Gerard.

--
On Wed, Jul 01, 2020 at 10:46:57AM +0200, Dirk Kostrewa wrote:

Dear Herman,

I think, your MPR proposal is a great idea and would like to second it! And
I would also like to propose that data processing programs just average
"identical" reflections measured under the same geometry and count them only
once (*), so that, in the end, we will get a realistic number of truly
independent measurements.

Cheers,

Dirk.

(*) I don't see a difference between measuring the same reflection with the
same geometry n-times and measuring it n-times as long (apart from, maybe,
catching instabilities in the experimental setup). Just averaging such
"identical" reflections would simplify the subsequent scaling process with
equivalent reflections that were measured under different geometry.

On 01.07.20 09:32, Schreuder, Herman /DE wrote:

Dear Bernard and other bulletin board members,

As Gerard mentioned, current data processing programs and table 1’s do
not make this distinction, but of course, you are free to ask the
community to introduce it.

My proposal to use “measurements per reflections” is not a joke. It
exactly describes what is meant by the parameter and it is easily
understood even by lay people like journal editors and referees, without
the need of lengthy explanations like the ones we have seen in this
thread.

I really would like to ask you to consider replacing
multiplicity/redundancy/abundancy by MPR. At minimum, it may prevent a
thread about completeness of data sets to be hijacked by a discussion on
whether use the name multiplicity of redundancy for the number of
measurements per reflection.

My 2 cents,

Herman

*Von:* CCP4 bulletin board  *Im Auftrag von
*Bernhard Rupp
*Gesendet:* Dienstag, 30. Juni 2020 17:50
*An:* CCP4BB@JISCMAIL.AC.UK
*Betreff:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
a full dataset?

*EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk


.…but there is a difference whether I measure the same identical hkl
over again or ‘preferably in more than one symmetry-equivalent
position’, to quote the

IUCr. So do we have a MPSR for the same reflection and a MPRR for the
related reflections?

Cacophonically yours,

BR

*From:*CCP4 bulletin board mailto:CCP4BB@JISCMAIL.AC.UK>> *On Behalf Of *John R Helliwell
*Sent:* Tuesday, June 30, 2020 08:36
*To:* CCP4BB@JISCMAIL.AC.UK 
*Subject:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
a full dataset?

Dear Herman,

I think that MPR is a very neat and tidy, excellent, proposal.

Moreover it uses the word “measurements”, and we are an experimental
based science.

I support it.

Great.

Greetings,

John

Emeritus Professor John R Helliwell DSc

 On 30 Jun 2020, at 15:10, Schreuder, Herman /DE
 mailto:herman.schreu...@sanofi.com>>
 wrote:

 

 Dear BB,

 Since there does not seem a generally accepted term for the
 subject of this discussions, and since even the IUCR scriptures do
 not give any guidance, I would propose to introduce a completely
 new term:

 Measurements per reflection or MPR

 This term is politically neutral, should adequately describe this
 particular statistic and is not associated with entrenched
 traditions at either side of the Atlantic.

 What do you think?

 Herman

 *Von:*CCP4 bulletin board mailto:CCP4BB@JISCMAIL.AC.UK>> *Im Auftrag von *John R Helliwell
 *Gesendet:* Dienstag, 30. Juni 2020 14:34
 *An:* CCP4BB@JISCMAIL.AC.UK 
 *Betreff:* [EXTERNAL] Re: [ccp4bb] number of frames to get a full
 dataset?

 *EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk
 

 Dear Colleagues,

 In an effort to break this naming deadlock, and with Massimo and
 Ian not showing up as yet, I checked the IUCr Dictionary.

Re: [ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

[Kay Diederichs]

Dear Dirk,

XDS_ASCII.HKL (and equivalent files from other processing software) gives you 
all the information that you're after, since every reflection is stored 
individually.
However when you analyze that, you will find that in a data set that comprises 
less than 360 degrees of rotation, there is not a single reflection that is 
identically (according to your definition) measured two or more times.
In other words, describing those "identical" reflections statistically will 
give you the statistics of (what I call) the unmerged data. 
And, as Gerard mentions, if you do have multiple measurements of "identical" 
reflections (i.e. if collecting more than 360°), they still differ in terms of 
radiation damage.

best,
Kay

On Wed, 1 Jul 2020 10:46:57 +0200, Dirk Kostrewa 
 wrote:

>Dear Herman,
>
>I think, your MPR proposal is a great idea and would like to second it! 
>And I would also like to propose that data processing programs just 
>average "identical" reflections measured under the same geometry and 
>count them only once (*), so that, in the end, we will get a realistic 
>number of truly independent measurements.
>
>Cheers,
>
>Dirk.
>
>(*) I don't see a difference between measuring the same reflection with 
>the same geometry n-times and measuring it n-times as long (apart from, 
>maybe, catching instabilities in the experimental setup). Just averaging 
>such "identical" reflections would simplify the subsequent scaling 
>process with equivalent reflections that were measured under different 
>geometry.
>
>On 01.07.20 09:32, Schreuder, Herman /DE wrote:
>>
>> Dear Bernard and other bulletin board members,
>>
>> As Gerard mentioned, current data processing programs and table 1’s do 
>> not make this distinction, but of course, you are free to ask the 
>> community to introduce it.
>>
>> My proposal to use “measurements per reflections” is not a joke. It 
>> exactly describes what is meant by the parameter and it is easily 
>> understood even by lay people like journal editors and referees, 
>> without the need of lengthy explanations like the ones we have seen in 
>> this thread.
>>
>> I really would like to ask you to consider replacing 
>> multiplicity/redundancy/abundancy by MPR. At minimum, it may prevent a 
>> thread about completeness of data sets to be hijacked by a discussion 
>> on whether use the name multiplicity of redundancy for the number of 
>> measurements per reflection.
>>
>> My 2 cents,
>>
>> Herman
>>
>> *Von:* CCP4 bulletin board  *Im Auftrag von 
>> *Bernhard Rupp
>> *Gesendet:* Dienstag, 30. Juni 2020 17:50
>> *An:* CCP4BB@JISCMAIL.AC.UK
>> *Betreff:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to 
>> get a full dataset?
>>
>> *EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk 
>> 
>>
>> .…but there is a difference whether I measure the same identical hkl 
>> over again or ‘preferably in more than one symmetry-equivalent 
>> position’, to quote the
>>
>> IUCr. So do we have a MPSR for the same reflection and a MPRR for the 
>> related reflections?
>>
>> Cacophonically yours,
>>
>> BR
>>
>> *From:*CCP4 bulletin board > > *On Behalf Of *John R Helliwell
>> *Sent:* Tuesday, June 30, 2020 08:36
>> *To:* CCP4BB@JISCMAIL.AC.UK 
>> *Subject:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to 
>> get a full dataset?
>>
>> Dear Herman,
>>
>> I think that MPR is a very neat and tidy, excellent, proposal.
>>
>> Moreover it uses the word “measurements”, and we are an experimental 
>> based science.
>>
>> I support it.
>>
>> Great.
>>
>> Greetings,
>>
>> John
>>
>> Emeritus Professor John R Helliwell DSc
>>
>> On 30 Jun 2020, at 15:10, Schreuder, Herman /DE
>> mailto:herman.schreu...@sanofi.com>>
>> wrote:
>>
>> 
>>
>> Dear BB,
>>
>> Since there does not seem a generally accepted term for the
>> subject of this discussions, and since even the IUCR scriptures do
>> not give any guidance, I would propose to introduce a completely
>> new term:
>>
>> Measurements per reflection or MPR
>>
>> This term is politically neutral, should adequately describe this
>> particular statistic and is not associated with entrenched
>> traditions at either side of the Atlantic.
>>
>> What do you think?
>>
>> Herman
>>
>> *Von:*CCP4 bulletin board > > *Im Auftrag von *John R Helliwell
>> *Gesendet:* Dienstag, 30. Juni 2020 14:34
>> *An:* CCP4BB@JISCMAIL.AC.UK 
>> *Betreff:* [EXTERNAL] Re: [ccp4bb] number of frames to get a full
>> dataset?
>>
>> *EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk
>> 
>>
>> Dear Colleagues,
>>
>> In an effort to break this naming deadlock, and with Massimo and
>> Ian not showing up as yet, I checked the IUCr Dictionary.
>>
>> “Redundancy“ and “Multiplicity“ 

Re: [ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

[Gerard Bricogne]

Dear Dirk,

 Aren't you for getting about radiation damage? The n measurements of
the same hkl with the same geometry would not be equivalent, although they
would enable the tracking of radiation damage without the confounding with
absorption effects that comes from considering symmetry-related hkls. I
mentioned that in my second message yesterday.

 The notion of "identical" reflections measurements is problematic for
the same reason that Heraclitus wrote (something like) "You cannot step
twice into the same river". 


 With best wishes,

  Gerard.

--
On Wed, Jul 01, 2020 at 10:46:57AM +0200, Dirk Kostrewa wrote:
> Dear Herman,
> 
> I think, your MPR proposal is a great idea and would like to second it! And
> I would also like to propose that data processing programs just average
> "identical" reflections measured under the same geometry and count them only
> once (*), so that, in the end, we will get a realistic number of truly
> independent measurements.
> 
> Cheers,
> 
> Dirk.
> 
> (*) I don't see a difference between measuring the same reflection with the
> same geometry n-times and measuring it n-times as long (apart from, maybe,
> catching instabilities in the experimental setup). Just averaging such
> "identical" reflections would simplify the subsequent scaling process with
> equivalent reflections that were measured under different geometry.
> 
> On 01.07.20 09:32, Schreuder, Herman /DE wrote:
> > 
> > Dear Bernard and other bulletin board members,
> > 
> > As Gerard mentioned, current data processing programs and table 1’s do
> > not make this distinction, but of course, you are free to ask the
> > community to introduce it.
> > 
> > My proposal to use “measurements per reflections” is not a joke. It
> > exactly describes what is meant by the parameter and it is easily
> > understood even by lay people like journal editors and referees, without
> > the need of lengthy explanations like the ones we have seen in this
> > thread.
> > 
> > I really would like to ask you to consider replacing
> > multiplicity/redundancy/abundancy by MPR. At minimum, it may prevent a
> > thread about completeness of data sets to be hijacked by a discussion on
> > whether use the name multiplicity of redundancy for the number of
> > measurements per reflection.
> > 
> > My 2 cents,
> > 
> > Herman
> > 
> > *Von:* CCP4 bulletin board  *Im Auftrag von
> > *Bernhard Rupp
> > *Gesendet:* Dienstag, 30. Juni 2020 17:50
> > *An:* CCP4BB@JISCMAIL.AC.UK
> > *Betreff:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
> > a full dataset?
> > 
> > *EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk
> > 
> > 
> > .…but there is a difference whether I measure the same identical hkl
> > over again or ‘preferably in more than one symmetry-equivalent
> > position’, to quote the
> > 
> > IUCr. So do we have a MPSR for the same reflection and a MPRR for the
> > related reflections?
> > 
> > Cacophonically yours,
> > 
> > BR
> > 
> > *From:*CCP4 bulletin board  > > *On Behalf Of *John R Helliwell
> > *Sent:* Tuesday, June 30, 2020 08:36
> > *To:* CCP4BB@JISCMAIL.AC.UK 
> > *Subject:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
> > a full dataset?
> > 
> > Dear Herman,
> > 
> > I think that MPR is a very neat and tidy, excellent, proposal.
> > 
> > Moreover it uses the word “measurements”, and we are an experimental
> > based science.
> > 
> > I support it.
> > 
> > Great.
> > 
> > Greetings,
> > 
> > John
> > 
> > Emeritus Professor John R Helliwell DSc
> > 
> > On 30 Jun 2020, at 15:10, Schreuder, Herman /DE
> > mailto:herman.schreu...@sanofi.com>>
> > wrote:
> > 
> > 
> > 
> > Dear BB,
> > 
> > Since there does not seem a generally accepted term for the
> > subject of this discussions, and since even the IUCR scriptures do
> > not give any guidance, I would propose to introduce a completely
> > new term:
> > 
> > Measurements per reflection or MPR
> > 
> > This term is politically neutral, should adequately describe this
> > particular statistic and is not associated with entrenched
> > traditions at either side of the Atlantic.
> > 
> > What do you think?
> > 
> > Herman
> > 
> > *Von:*CCP4 bulletin board  > > *Im Auftrag von *John R Helliwell
> > *Gesendet:* Dienstag, 30. Juni 2020 14:34
> > *An:* CCP4BB@JISCMAIL.AC.UK 
> > *Betreff:* [EXTERNAL] Re: [ccp4bb] number of frames to get a full
> > dataset?
> > 
> > *EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk
> > 
> > 
> > Dear Colleagues,
> > 
> > In an effort to break this naming deadlock, and with Massimo and
> > Ian not showing up as yet, I checked the IUCr Dictionary.
> > 
> > “Redundancy“ and “Multiplicity“ are not listed.

Re: [ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

[Dirk Kostrewa]

Dear Herman,

I think, your MPR proposal is a great idea and would like to second it! 
And I would also like to propose that data processing programs just 
average "identical" reflections measured under the same geometry and 
count them only once (*), so that, in the end, we will get a realistic 
number of truly independent measurements.


Cheers,

Dirk.

(*) I don't see a difference between measuring the same reflection with 
the same geometry n-times and measuring it n-times as long (apart from, 
maybe, catching instabilities in the experimental setup). Just averaging 
such "identical" reflections would simplify the subsequent scaling 
process with equivalent reflections that were measured under different 
geometry.


On 01.07.20 09:32, Schreuder, Herman /DE wrote:


Dear Bernard and other bulletin board members,

As Gerard mentioned, current data processing programs and table 1’s do 
not make this distinction, but of course, you are free to ask the 
community to introduce it.


My proposal to use “measurements per reflections” is not a joke. It 
exactly describes what is meant by the parameter and it is easily 
understood even by lay people like journal editors and referees, 
without the need of lengthy explanations like the ones we have seen in 
this thread.


I really would like to ask you to consider replacing 
multiplicity/redundancy/abundancy by MPR. At minimum, it may prevent a 
thread about completeness of data sets to be hijacked by a discussion 
on whether use the name multiplicity of redundancy for the number of 
measurements per reflection.


My 2 cents,

Herman

*Von:* CCP4 bulletin board  *Im Auftrag von 
*Bernhard Rupp

*Gesendet:* Dienstag, 30. Juni 2020 17:50
*An:* CCP4BB@JISCMAIL.AC.UK
*Betreff:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to 
get a full dataset?


*EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk 



.…but there is a difference whether I measure the same identical hkl 
over again or ‘preferably in more than one symmetry-equivalent 
position’, to quote the


IUCr. So do we have a MPSR for the same reflection and a MPRR for the 
related reflections?


Cacophonically yours,

BR

*From:*CCP4 bulletin board > *On Behalf Of *John R Helliwell

*Sent:* Tuesday, June 30, 2020 08:36
*To:* CCP4BB@JISCMAIL.AC.UK 
*Subject:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to 
get a full dataset?


Dear Herman,

I think that MPR is a very neat and tidy, excellent, proposal.

Moreover it uses the word “measurements”, and we are an experimental 
based science.


I support it.

Great.

Greetings,

John

Emeritus Professor John R Helliwell DSc

On 30 Jun 2020, at 15:10, Schreuder, Herman /DE
mailto:herman.schreu...@sanofi.com>>
wrote:



Dear BB,

Since there does not seem a generally accepted term for the
subject of this discussions, and since even the IUCR scriptures do
not give any guidance, I would propose to introduce a completely
new term:

Measurements per reflection or MPR

This term is politically neutral, should adequately describe this
particular statistic and is not associated with entrenched
traditions at either side of the Atlantic.

What do you think?

Herman

*Von:*CCP4 bulletin board mailto:CCP4BB@JISCMAIL.AC.UK>> *Im Auftrag von *John R Helliwell
*Gesendet:* Dienstag, 30. Juni 2020 14:34
*An:* CCP4BB@JISCMAIL.AC.UK 
*Betreff:* [EXTERNAL] Re: [ccp4bb] number of frames to get a full
dataset?

*EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk


Dear Colleagues,

In an effort to break this naming deadlock, and with Massimo and
Ian not showing up as yet, I checked the IUCr Dictionary.

“Redundancy“ and “Multiplicity“ are not listed.

The more generic term “Statistical Descriptors“ is though and even
offers Recommendations:-

http://ww1.iucr.org/iucr-top/comm/cnom/statdes/recomm.html



Point 1, first sentence, fits the various wishes of this thread
succinctly, if not in a single word, and even not readily allowing
an easy acronym.

Greetings,

John

Emeritus Professor John R Helliwell DSc

On 30 Jun 2020, at 13:11, Phil Jeffrey mailto:pjeff...@princeton.edu>> wrote:

The people that already use multiplicity are going to find
reasons why it's the superior naming scheme - although the
underlying reason has a lot to do with negative associations
with 'redundant', perhaps hightened in the current
environment.  And 

[ccp4bb] AW: [ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

[Schreuder, Herman /DE]

Dear Frank,

in general it is not possible to determine the intensity of a reflection from a 
single fine slice. One needs slices for the complete reflection.
Also, like Bernard, you are imposing criteria on the MPR, which are not imposed 
on the multiplicity/redundancy/abundancy.

All I ask the bulletin to think about my proposal as it is, without prejudices.

Best,
Herman



Von: Frank Von Delft 
Gesendet: Mittwoch, 1. Juli 2020 09:46
An: Schreuder, Herman /DE 
Betreff: Re: [ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to 
get a full dataset?


EXTERNAL : Real sender is 
frank.vonde...@sgc.ox.ac.uk<mailto:frank.vonde...@sgc.ox.ac.uk>

If I fine slice the data, does each frame measuring the same reflection (or a 
part of it) count as a measurement?

So that doesn't get us out of the woods, alas.

Sent from tiny silly touch screen

From: "Schreuder, Herman /DE" 
mailto:herman.schreu...@sanofi.com>>
Sent: Wednesday, 1 July 2020 08:33
To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>
Subject: [ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get 
a full dataset?

Dear Bernard and other bulletin board members,

As Gerard mentioned, current data processing programs and table 1’s do not make 
this distinction, but of course, you are free to ask the community to introduce 
it.

My proposal to use “measurements per reflections” is not a joke. It exactly 
describes what is meant by the parameter and it is easily understood even by 
lay people like journal editors and referees, without the need of lengthy 
explanations like the ones we have seen in this thread.

I really would like to ask you to consider replacing 
multiplicity/redundancy/abundancy by MPR. At minimum, it may prevent a thread 
about completeness of data sets to be hijacked by a discussion on whether use 
the name multiplicity of redundancy for the number of measurements per 
reflection.

My 2 cents,
Herman



Von: CCP4 bulletin board mailto:CCP4BB@JISCMAIL.AC.UK>> 
Im Auftrag von Bernhard Rupp
Gesendet: Dienstag, 30. Juni 2020 17:50
An: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>
Betreff: Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full 
dataset?


EXTERNAL : Real sender is 
owner-ccp...@jiscmail.ac.uk<mailto:owner-ccp...@jiscmail.ac.uk>

.…but there is a difference whether I measure the same identical hkl over again 
or ‘preferably in more than one symmetry-equivalent position’, to quote the
IUCr. So do we have a MPSR for the same reflection and a MPRR for the related 
reflections?

Cacophonically yours,

BR

From: CCP4 bulletin board mailto:CCP4BB@JISCMAIL.AC.UK>> 
On Behalf Of John R Helliwell
Sent: Tuesday, June 30, 2020 08:36
To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>
Subject: Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full 
dataset?

Dear Herman,
I think that MPR is a very neat and tidy, excellent, proposal.
Moreover it uses the word “measurements”, and we are an experimental based 
science.
I support it.
Great.
Greetings,
John
Emeritus Professor John R Helliwell DSc




On 30 Jun 2020, at 15:10, Schreuder, Herman /DE 
mailto:herman.schreu...@sanofi.com>> wrote:

Dear BB,

Since there does not seem a generally accepted term for the subject of this 
discussions, and since even the IUCR scriptures do not give any guidance, I 
would propose to introduce a completely new term:

Measurements per reflection or MPR

This term is politically neutral, should adequately describe this particular 
statistic and is not associated with entrenched traditions at either side of 
the Atlantic.

What do you think?
Herman


Von: CCP4 bulletin board mailto:CCP4BB@JISCMAIL.AC.UK>> 
Im Auftrag von John R Helliwell
Gesendet: Dienstag, 30. Juni 2020 14:34
An: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>
Betreff: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?


EXTERNAL : Real sender is 
owner-ccp...@jiscmail.ac.uk<mailto:owner-ccp...@jiscmail.ac.uk>

Dear Colleagues,
In an effort to break this naming deadlock, and with Massimo and Ian not 
showing up as yet, I checked the IUCr Dictionary.
“Redundancy“ and “Multiplicity“ are not listed.
The more generic term “Statistical Descriptors“ is though and even offers 
Recommendations:-
http://ww1.iucr.org/iucr-top/comm/cnom/statdes/recomm.html<https://urldefense.proofpoint.com/v2/url?u=http-3A__ww1.iucr.org_iucr-2Dtop_comm_cnom_statdes_recomm.html=DwMFaQ=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ=vb2CFOGKla49hE2sbHAt6LCUz63K7uis9PmSUxUgMcM=-45HByHsLJPmc2KRmPKamiFNf1WFCI51GonllFyIRTE=>
Point 1, first sentence, fits the various wishes of this thread succinctly, if 
not in a single word, and even not readily allowing an easy acronym.
Greetings,
John

Emeritus Professor John R Helliwell DSc



On 30 Jun 2020, at 13:11, Phil Jeffrey 
mailto:pje

[ccp4bb] AW: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

[Schreuder, Herman /DE]

Dear Bernard and other bulletin board members,

As Gerard mentioned, current data processing programs and table 1’s do not make 
this distinction, but of course, you are free to ask the community to introduce 
it.

My proposal to use “measurements per reflections” is not a joke. It exactly 
describes what is meant by the parameter and it is easily understood even by 
lay people like journal editors and referees, without the need of lengthy 
explanations like the ones we have seen in this thread.

I really would like to ask you to consider replacing 
multiplicity/redundancy/abundancy by MPR. At minimum, it may prevent a thread 
about completeness of data sets to be hijacked by a discussion on whether use 
the name multiplicity of redundancy for the number of measurements per 
reflection.

My 2 cents,
Herman



Von: CCP4 bulletin board  Im Auftrag von Bernhard Rupp
Gesendet: Dienstag, 30. Juni 2020 17:50
An: CCP4BB@JISCMAIL.AC.UK
Betreff: Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full 
dataset?


EXTERNAL : Real sender is 
owner-ccp...@jiscmail.ac.uk

.…but there is a difference whether I measure the same identical hkl over again 
or ‘preferably in more than one symmetry-equivalent position’, to quote the
IUCr. So do we have a MPSR for the same reflection and a MPRR for the related 
reflections?

Cacophonically yours,

BR

From: CCP4 bulletin board mailto:CCP4BB@JISCMAIL.AC.UK>> 
On Behalf Of John R Helliwell
Sent: Tuesday, June 30, 2020 08:36
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full 
dataset?

Dear Herman,
I think that MPR is a very neat and tidy, excellent, proposal.
Moreover it uses the word “measurements”, and we are an experimental based 
science.
I support it.
Great.
Greetings,
John
Emeritus Professor John R Helliwell DSc




On 30 Jun 2020, at 15:10, Schreuder, Herman /DE 
mailto:herman.schreu...@sanofi.com>> wrote:

Dear BB,

Since there does not seem a generally accepted term for the subject of this 
discussions, and since even the IUCR scriptures do not give any guidance, I 
would propose to introduce a completely new term:

Measurements per reflection or MPR

This term is politically neutral, should adequately describe this particular 
statistic and is not associated with entrenched traditions at either side of 
the Atlantic.

What do you think?
Herman


Von: CCP4 bulletin board mailto:CCP4BB@JISCMAIL.AC.UK>> 
Im Auftrag von John R Helliwell
Gesendet: Dienstag, 30. Juni 2020 14:34
An: CCP4BB@JISCMAIL.AC.UK
Betreff: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?


EXTERNAL : Real sender is 
owner-ccp...@jiscmail.ac.uk

Dear Colleagues,
In an effort to break this naming deadlock, and with Massimo and Ian not 
showing up as yet, I checked the IUCr Dictionary.
“Redundancy“ and “Multiplicity“ are not listed.
The more generic term “Statistical Descriptors“ is though and even offers 
Recommendations:-
http://ww1.iucr.org/iucr-top/comm/cnom/statdes/recomm.html
Point 1, first sentence, fits the various wishes of this thread succinctly, if 
not in a single word, and even not readily allowing an easy acronym.
Greetings,
John

Emeritus Professor John R Helliwell DSc



On 30 Jun 2020, at 13:11, Phil Jeffrey 
mailto:pjeff...@princeton.edu>> wrote:
The people that already use multiplicity are going to find reasons why it's 
the superior naming scheme - although the underlying reason has a lot to do 
with negative associations with 'redundant', perhaps hightened in the current 
environment.  And conversely redundant works for many others - Graeme's 
pragmatic defense of multiplicity actually works both ways - any person who 
takes the trouble to read the stats table, now exiled to Supplementary Data, 
knows what it means.  Surely, then, the only way forward on this almost totally 
irrelevant discussion is to come up with a universally-loathed nomenclature 
that pleases nobody, preferably an acronym whose origins will be lost to 
history and the dusty CCP4 archives (which contain threads similar to this 
one).  I humbly submit:

NFDOF: Nearly Futile Data Overcollection Factor ?
[*]

Or, even better, could we not move on to equally pointless discussions of the 
inappropriateness of "R-factor" ?  I have a long history of rearguard action 
trying to give stupid acronyms a wider audience, so you're guaranteed to hear 
from me on this for years.

(Personally I'm pining for Gerard Kleywegt to resume his quest for overextended 
naming rationales, of which ValLigURL is a personal 'favo[u]rite'.  But I'm