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Re: [ddlm-group] Relationship asmong CIF2, STAR, CIF1 and Python

I respectfully disagree.  I will wait on (re)explaining in
more detail until we settle on our goals, at which point
I suspect much of this discussion will become moot.

=====================================================
  Herbert J. Bernstein, Professor of Computer Science
    Dowling College, Kramer Science Center, KSC 121
         Idle Hour Blvd, Oakdale, NY, 11769

                  +1-631-244-3035
                  [email protected]
=====================================================

On Tue, 18 Jan 2011, James Hester wrote:

> I strongly reject Herbert's suggestion for a zero-based review or for
> an intermediate "DDLm-2011" version that will help us iron out
> supposed problems.  Nick, Syd and Ian developed a coherent, working
> system 10 years ago, including rewriting the core dictionary in DDLm
> and developing attendant software. Everything worked as promised.  I
> was shown this system in Florence in 2005, then asked to review it in
> 2007, in the process producing my own proof-of-concept system which
> operated in a different way to Nick's using the same dictionaries.  A
> number of modifications resulted from my review. David Brown has
> produced a draft coreCIF dictionary written in DDLm and has not
> encountered any show-stopping issues.  In other words, this system has
> been reviewed and tested extensively and to propose yet another review
> shows a cavalier disregard for the amount of time that has already
> been put into DDLm.  The system works.
>
> Furthermore, we do not need a DDLm to DDL1/2 translator, as pointed
> out tirelessly by David Brown last year and this year.  The alias
> mechanism used in DDL2 is adequate to the task.
>
> A CIF1 to CIF2 data converter is trivial, involving at most reading in
> a file as CIF1 and then outputting it as CIF2.
>
> In short, I have yet to see any justification for returning CIF2 to committee.
>
> James.
> On Sun, Jan 16, 2011 at 12:30 AM, Herbert J. Bernstein
> <[email protected]> wrote:
>> Dear Colleagues,
>>
>> � I have read both Brian's latest messages, and find them very helpful.
>> It now appears that we have several distinct, but related languages to
>> understand, define or refine (please pardon the notational changes)
>>
>> � STAR1
>> � CIF1
>> � dREL
>> � DDLm
>> � STAR2
>> � CIF2
>>
>> in such a way that the existing bases of data and software for STAR1 and
>> CIF1 can, in some sense be brought forward into a world of STAR2 and CIF2
>> and in which CIF2 works "well" with dREL and DDLm. �I think (or at least
>> hope) that we agree on that objective.
>>
>> The point at which I disagree with some of Brian's remarks is whether it
>> is best to go forward from this point with a bias towards accepting the
>> changes to make CIF2 that were previously agreed, or whether it is best to
>> go forward from this point without such a presumption, reviewing the
>> entire stucture with an eye towards best functionality. �My view does not
>> mean we ignore what has been done. �Some or all of the earlier decisions
>> may well turn out to be the best final decisions, but they may well turn
>> out not to be. �We won't know until and unless we make such a zero-based
>> review.
>>
>> Certainly we have a lot to gain in that process from working with what has
>> been done. �I use James's parser and it is very useful, but I think, in
>> view the fact that there will be major changes to exsiting datasets and
>> aoftware involved in going to the currently proposed version of CIF2, we
>> have an obligation to try to make that part of the overall transition as
>> close to "right" as we can make it.
>>
>> On the other-hand, the DDLm-based dictionaries themselves impact a much
>> smaller community, provided we adopt one very important dictum, the one
>> already posted on the IUCr web site:
>>
>> "No changes are required in exsiting archival data files in order to apply
>> domain dictionaries written in DDLm"
>>
>> We need to have a chunk of software that will allow exsiting coreCIF and
>> mmCIF and imgCIF and other CIF1 data files to be validated using DDLm/dREL
>> based dictionaries. �There are many possible ways in which to skin that
>> particular cat:
>>
>> 1. �We can make DDLm to DDL1 and DDL2 dictionary converters
>>
>> 2. �We can make CIF1 to CIF2 data converters
>>
>> 3. �We can make APIs that will allow exsiting CIF1-based applications to
>> become CIF2 and DDLm-aware.
>>
>> ...
>>
>> I hope and expect that we will do all of the above, but item 1, while the
>> least powerful, is a critical necessity to truly meet the promise on the
>> IUCr web page, and, because a DDLm dictionary will be in a strong sense a
>> CIF2 document, will help us to really work with CIF2 and get it right.
>>
>> Therefore, I suggest we _not_ put CIF2 forward for general use at this
>> time, but try to pull together just enough of CIF2, under the name
>> DDLm-2011 to be able to prototype the first round of DDLm dictionaries
>> along with a DDLm-2011 to DDL1 translator and a DDLm-2011 to DDL2
>> translator and explcitly tell the commnity that the DDLm-2011 format is
>> _not_ yet recommended for general use for data files because it is subject
>> to possibly significant changes in the future. �This will help us to gain
>> experience with a CIF2-candidate within a limited community and to try to
>> get it "right," but will also allow the entire community to start gaining
>> a benefit from the work done thus far without a major conversion of
>> existing data sets to a format that seems highly likely to change.
>>
>> Regards,
>> � � Herbert
>>
>>
>>
>> =====================================================
>> �Herbert J. Bernstein, Professor of Computer Science
>> � �Dowling College, Kramer Science Center, KSC 121
>> � � � � Idle Hour Blvd, Oakdale, NY, 11769
>>
>> � � � � � � � � �+1-631-244-3035
>> � � � � � � � � �[email protected]
>> =====================================================
>>
>> On Sat, 15 Jan 2011, Brian McMahon wrote:
>>
>>> OK, the nature of my particular misunderstanding about the STAR/CIF
>>> relationship that came to light in our offline discussions is roughly
>>> the following:
>>>
>>> CIF1 is essentially a proper subset of the STAR format published as:
>>> �Hall, S. R. (1991). The STAR File: a new format for electronic data
>>> � � �transfer and archiving. J. Chem. Inf. Comput. Sci. 31, 326-333;
>>> �Hall, S. R. & Spadaccini, N. (1994). The STAR File: detailed
>>> � � �specifications. J. Chem. Inf. Comput. Sci. 34, 505-508
>>> and described in detail in Chapter 2.1 of International Tables Volume G.
>>>
>>> This version of STAR is used in the molecular information file, also
>>> documented in Volume G ("used" is probably overstating the case; the
>>> only application I know that outputs MIF content is the CCDC, which
>>> uses tokens from the MIF and CIF core dictionaries but ignores
>>> saveframe pointers and nested loops to create files that are
>>> syntactically perfectly valid CIFs). There is also nmrSTAR used
>>> extensively by BioMagResBank that has supporting libraries and database
>>> applications. Also some small-scale experiments in the botanical field
>>> (Syd's association with FloraBase) and a couple of demonstrator
>>> applications that, so far as I am aware, were never developed (e.g.
>>> in quantum chemistry).
>>>
>>> In prototyping dREL and a DDLm, Syd, Nick and Ian Castleden made
>>> ad hoc changes to the STAR syntax to get a workable implementation.
>>> (Since their prototyping engine used Jython, they achieved runtime
>>> efficiencies by implementing changes that were practicable with
>>> Python, echoes of which we're seeing and actively discussing today.
>>> Whether their choice was farsighted or purely accidental I don't
>>> know.) Let us call this ad hoc version STAR+1 - it was a set of
>>> practical syntactic features that would be used mostly in dREL methods
>>> but also in proto-DDLm dictionaries, proto-dREL and appropriately
>>> modified data files to test the novel methods approach. Most of this
>>> work dates back about 10 years. The syntactic changes were not
>>> formally published - they were practical "work in progress", though ny
>>> the end of this cycle it was conceivable that they could have been
>>> systematised and written up as a proper "STAR+1".
>>>
>>> Since COMCIFS took on the task of developing CIF2/DDLm for
>>> crystallography (i.e. the work of this group), we have discussed and
>>> agreed many further changes from the original STAR syntax, much of
>>> this with active involvement from Nick. When, some time back, Nick
>>> said (whether just to me or on the list I don't now remember) that
>>> he was focussing on writing up for publication a revised STAR paper, I
>>> took that to mean that he wanted to freeze the further modifications
>>> that had been agreed to that point as a "STAR+2". From that point I
>>> was reluctant to see CIF diverge further from the then-current syntax,
>>> and was looking forward to Nick's preprint which would document
>>> clearly what that was. I was mistaken - Nick's current project is to
>>> write up "STAR+1", leaving open the prospect of further changes to
>>> "STAR+2" as required.
>>>
>>> Note that even "STAR+1" never existed - Nick's paper will be a
>>> retrospective consolidation of one set of changes adopted for practical
>>> prototyping. In the same way, "STAR+2" need not exist until we
>>> actually have a satisfactory CIF2 format that we can retrofit -
>>> if that's actually required - to a second-generation STAR complete
>>> with saveframes and the rest. Such a "requirement", in my mind, would
>>> have to do with an actual need to retain compatibility with those
>>> other STAR applications (MIF, FloraBase etc.) that I mentioned before.
>>> Realistically, that's probably not going to happen.
>>>
>>> I think that most people on this list have been much quicker than me
>>> to see that demonstrably useful syntax changes should still be made
>>> without undue conservatism. The result is that we have been pulling
>>> together roughly in the same direction (not always *exactly* in the
>>> same direction) and have made real progress.
>>>
>>> I'm embarrassed by my misunderstanding, and were we to revisit some of
>>> our discussions I might now take another view (but only "might").
>>> But as I argue elsewhere I think we're better moving on to test the
>>> consequences of the solutions we've agreed to adopt, and being open to
>>> future revisions in the light of experience, rather than re-running
>>> past hypotheticals.
>>>
>>> Best wishes
>>> Brian
>>>
>>> On Thu, Jan 13, 2011 at 12:17:41PM -0500, Herbert J. Bernstein wrote:
>>>> James has requeested that I formally send a message to this list
>>>> about a matter discussed recently in independent email in order
>>>> to ensure a record. �At first I declined to do so, but after
>>>> reflection, I have decided to do as James has asked.
>>>>
>>>> I have withdrawn my vote in COMCIFS in support of CIF2 going
>>>> forward at this time. �I have done so because, after emails
>>>> from Nick and Brian, it has become clear to me that I was
>>>> making false assumptions about the relationship between
>>>> CIF2 and STAR. �I believe that a zero-based discussion is
>>>> now needed on what the relationship should be among CIF2,
>>>> STAR, CIF1 and Python to best serve the interests
>>>> of the crystallographic community. �I do not know what
>>>> is best and do not know how long such a discussion may take.
>>>> I leave it to James, Nick and Brian to decide if Nick's and
>>>> Brian's messages should be posted on this list for the record.
>>>>
>>>> =====================================================
>>>> � Herbert J. Bernstein, Professor of Computer Science
>>>> � � Dowling College, Kramer Science Center, KSC 121
>>>> � � � � �Idle Hour Blvd, Oakdale, NY, 11769
>>>>
>>>> � � � � � � � � � +1-631-244-3035
>>>> � � � � � � � � � [email protected]
>>>> =====================================================
>>>>
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