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Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . . .
- To: Group finalising DDLm and associated dictionaries <ddlm-group@iucr.org>
- Subject: Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . . .
- From: David Brown <idbrown@mcmaster.ca>
- Date: Wed, 19 Jan 2011 10:36:24 -0500
- In-Reply-To: <alpine.BSF.2.00.1101181956480.8648@epsilon.pair.com>
- References: <alpine.BSF.2.00.1101120536370.71134@epsilon.pair.com> <a06240802c957da53dcb4@192.168.2.102> <878774.52502.qm@web87007.mail.ird.yahoo.com> <a06240803c95801a71470@192.168.2.102> <917746.19637.qm@web87007.mail.ird.yahoo.com> <alpine.BSF.2.00.1101160651520.88418@epsilon.pair.com> <alpine.BSF.2.00.1101160855300.88418@epsilon.pair.com> <4D3473CA.1050507@mcmaster.ca> <alpine.BSF.2.00.1101171406330.84073@epsilon.pair.com> <4D34AE67.2020502@mcmaster.ca> <alpine.BSF.2.00.1101171838340.33692@epsilon.pair.com> <AANLkTikHMgQy=dyPBGR2vmBkZ2EMRgfYiTyqnZ+-x8ZN@mail.gmail.com> <alpine.BSF.2.00.1101180548450.57979@epsilon.pair.com> <alpine.BSF.2.00.1101180644030.7120@epsilon.pair.com> <AANLkTinO+jBVPZ1jONM10Eoq31LE7WgiDeQxGfsLkODw@mail.gmail.com> <alpine.BSF.2.00.1101180754260.29318@epsilon.pair.com> <8F77913624F7524AACD2A92EAF3BFA54166D7D1EC6@SJMEMXMBS11.stjude.sjcrh.local> <4D35EE3F.5070609@mcmaster.ca><alpine.BSF.2.00.1101181956480.8648@epsilon.pair.com>
Herbert, Herbert J. Bernstein wrote: While a flag on which tags to use in DDL1 and DDL2 wouldThis should be no problem. When an alias is located for an input item, the value would be tagged within the program to indicate which standard the value originally appeared in. This could then be checked at output time to ensure that the output was in the same format (if so desired). Presumably the output items would all be written to the same standard, so one needs an 'output flag' within the progrm (not needed in the dictionary) which might be defaulted to the standerd of the input file as revealled by the format of the datanames used (or the magic number in the case of CIFm files), or failing that defaulted to CIFm. However the user of the program may wish to output in a different format and so could decide which of the three standards to use for output, regardless of the standard used in the input. Useful in converting a CIF1 datafile to CIF2 for example, which was one of the problems DDLm was supposed to overcome. Using DDLm CIF-dictionaries to populste empty fields will likely generate values for items that are not defined in CIF1 or 2 dictionaries. If these are desired the only possibility is to output in CIFm format. The user can specify the name of items to be calculated and can use any of the aliases for this purpose, but it would be pointless trying to include an item only found in the DDLm dictionaries in a CIF1 file, since this might prevent the file being used with legacy software. I am not sure whether there is any advantage to be gained from mixing items from different standards. Clearly a CIFm datafile is not expected to be read by legacy software, but coule, by this mechanism, bo converted to a CIF1 or CIF2 datafile. I cannot see that there is any problem with the processing once the datafile has been read, since the datavalues of equivalent items in the different standards are always the same. DDLm allows for vectors and matrices while DDL1 and 2 only allow the components to be stored, but the components are also defined (and aliased) in DDLm-based dictionaries and any method that calls on a matrix will be instructed by a method how to populate the matrix from available component information (assuming that it exists in the CIF1 or 2 datafile in the first place). More importantly, it appears that you are tryingThe way I read the promise made to our users, we agreed only to make sure that the DDLm based dictionaries could be programmed to read the CIF1 and CIF2 archive datafiles, but we did not promise they will be able to output files in the older standards. However, it appear that outputting any of the CIF formats is no problem and I am happy to go along with the objective of ensuring that DDLm allows both the reading and writing of CIF1 and CIR2 as well as CIFm datafiles. David Regards, |
begin:vcard fn:I.David Brown n:Brown;I.David org:McMaster University;Brockhouse Institute for Materials Research adr:;;King St. W;Hamilton;Ontario;L8S 4M1;Canada email;internet:idbrown@mcmaster.ca title:Professor Emeritus tel;work:+905 525 9140 x 24710 tel;fax:+905 521 2773 version:2.1 end:vcard
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- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . . . (Herbert J. Bernstein)
- References:
- Re: [ddlm-group] Simon's elide proposal (Herbert J. Bernstein)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . (SIMON WESTRIP)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . (SIMON WESTRIP)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . (Herbert J. Bernstein)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . (Herbert J. Bernstein)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . (David Brown)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . (Herbert J. Bernstein)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . (David Brown)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . (Herbert J. Bernstein)
- Re: [ddlm-group] Relationship asmong CIF2, STAR, CIF1 and Python. . (James Hester)
- Re: [ddlm-group] Relationship asmong CIF2, STAR, CIF1 and Python. . (Herbert J. Bernstein)
- Re: [ddlm-group] Relationship asmong CIF2, STAR, CIF1 and Python. . (Herbert J. Bernstein)
- Re: [ddlm-group] Relationship asmong CIF2, STAR, CIF1 and Python. . (James Hester)
- Re: [ddlm-group] Relationship asmong CIF2, STAR, CIF1 and Python. . (Herbert J. Bernstein)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . . . (Bollinger, John C)
- Re: [ddlm-group] Relationship asmong CIF2, STAR,CIF1 and Python. . . . (David Brown)
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