From nbehrnd at yahoo.com Mon Jul 26 15:06:37 2021 From: nbehrnd at yahoo.com (Norwid Behrnd) Date: Mon, 26 Jul 2021 12:06:37 +0000 Subject: [Cod-bugs] meta question about cif syntax on COD References: <20210726120637.5674f74e.ref@carnot2> Message-ID: <20210726120637.5674f74e@carnot2> Dear developers of COD, I became aware of the specification about the syntax for cif 2.0, which -- if used -- requires an early comment ``` #\#CIF_2.0 ``` while Bernstein et al. remind / recommend (the not mandatory) comment ``` #\#CIF_1.1 ``` in files of .cif 1.1.[1] In your description of the COD::CIF::Parser: parser[2] both mentions focus on the syntax of .cif (v1.1) as a target as well as preparation for .cif (v2.0). While I might misunderstand its processing of the data, I speculate a file recovery program like photorec[3] might work better if these ASCII-files would contain either one form of this type of identifier while re-assigning the extension .cif instead of a mere .txt to the file restored. The tentative addition of `#\#CIF_1.1` to a COD .cif (attached) retained the file's content fully accessible to e.g., Mercury (2020.3), or Jmol. On the other hand, I'm unable to recall a recent instance where a .cif, downloaded as SI of a publication, or /via/ CCDC's conquest interface, explicitly contained such a label. What is your perspective on adding `#\#CIF_1.1` to the .cif? With best regards, Norwid Behrnd [1] https://scripts.iucr.org/cgi-bin/paper?aj5269 [2] https://journals.iucr.org/j/issues/2016/01/00/po5052/index.html [3] https://www.cgsecurity.org/wiki/PhotoRec#How_PhotoRec_works -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename=7243269.cif Iy0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLQojJERhdGU6IDIwMjEtMDctMjYgMDQ6NDM6MTUgKzAzMDAg KE1vbiwgMjYgSnVsIDIwMjEpICQKIyRSZXZpc2lvbjogMjY3NzQ3ICQKIyRVUkw6IGZpbGU6Ly8v aG9tZS9jb2Rlci9zdm4tcmVwb3NpdG9yaWVzL2NvZC9jaWYvNy8yNC8zMi83MjQzMjY5LmNpZiAk CiMtLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0KIwojIFRoaXMgZmlsZSBpcyBhdmFpbGFibGUgaW4gdGhl IENyeXN0YWxsb2dyYXBoeSBPcGVuIERhdGFiYXNlIChDT0QpLAojIGh0dHA6Ly93d3cuY3J5c3Rh 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References: <20210726120637.5674f74e.ref@carnot2> <20210726120637.5674f74e@carnot2> Message-ID: Dear Norwid Behrnd, Thank you for your question. On Mon, 26 Jul 2021 at 15:07, Norwid Behrnd wrote: > Dear developers of COD, > > I became aware of the specification about the syntax for cif 2.0, > which -- if used -- requires an early comment > ``` > #\#CIF_2.0 > ``` > while Bernstein et al. remind / recommend (the not mandatory) > comment > ``` > #\#CIF_1.1 > ``` > in files of .cif 1.1.[1] In your description of the > COD::CIF::Parser: parser[2] both mentions focus on the syntax of > .cif (v1.1) as a target as well as preparation for .cif (v2.0). > I am glad to inform you that the COD::CIF::Parser from the cod-tools [AV-1] package is now capable of parsing CIF_2.0 files as well. However, I am yet to encounter a CIF 2.0 data file in the wild. While I might misunderstand its processing of the data, I speculate > a file recovery program like photorec[3] might work better if these > ASCII-files would contain either one form of this type of identifier > while re-assigning the extension .cif instead of a mere .txt to the > file restored. The tentative addition of `#\#CIF_1.1` to a COD .cif > (attached) retained the file's content fully accessible to e.g., > Mercury (2020.3), or Jmol. On the other hand, I'm unable to recall a > recent instance where a .cif, downloaded as SI of a publication, or > /via/ CCDC's conquest interface, explicitly contained such a label. > A similar question has already been raised in our team internally [AV-2], but has not gained a lot of traction. The change itself is indeed quite simple, however, it would require to update all COD CIF files as well as the related data curation and depositions pipelines. At that time it was not deemed a priority since CIF_1.1 files seem to function well without the explicit format comment. Having a few real-world examples of where the comment actually proves useful would help move things along in this regard. As for the examples that you have already provided: - photorec: the crystallographic CIF file is quite obscure to most people, so I would be very surprised if 'photorec' already had the heuristics to recognise CIF files as such. Nevertheless, the developers may be open to including such enhancements in the future. - jmol: as far as I know jmol determines the format by actually parsing the file so the file extension (cif, txt, etc.) should not really make a difference. - Mercury (2020.3): I am unsure how Mercury process files, but I image it should still recognise CIF files with the .txt extension as CIF files regardless of the presence of the "#\#CIF_1.1". Additional examples would indeed be useful. What is your perspective on adding `#\#CIF_1.1` to the .cif? > In general, we are not opposed to this idea, however, any large-scale modifications to the COD data should be backed up by a specific need (i.e. ensuring data quality, adherence to the FAIR principles, etc.). > [1] https://scripts.iucr.org/cgi-bin/paper?aj5269 > [2] https://journals.iucr.org/j/issues/2016/01/00/po5052/index.html > [3] https://www.cgsecurity.org/wiki/PhotoRec#How_PhotoRec_works > > Sincerely, Antanas Vaitkus [AV-1] https://github.com/cod-developers/cod-tools [AV-2] https://projects.ibt.lt/repositories/issues/100 > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > Cod-bugs mailing list > Cod-bugs at lists.crystallography.net > http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs > -- Antanas Vaitkus, Vilnius University, Life Sciences Center, Institute of Biotechnology, room C521, Saul?tekio al. 7, LT-10257 Vilnius, Lithuania -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: From nbehrnd at yahoo.com Mon Jul 26 18:10:10 2021 From: nbehrnd at yahoo.com (Norwid Behrnd) Date: Mon, 26 Jul 2021 15:10:10 +0000 Subject: [Cod-bugs] meta question about cif syntax on COD In-Reply-To: References: <20210726120637.5674f74e.ref@carnot2> <20210726120637.5674f74e@carnot2> Message-ID: <20210726151010.53ed41ad@carnot2> Dear Antanas Vaitkus, thank your for your reply. To keep the COD-internal idea discussion board in good shape, note I was writing today, Monday, July twenty-sixth, but not (as currently stated), Tuesday July 0-sixth about three weeks ago. A time-limited play with the keywords of `.cif`, `#\#CIF_2.0`, `#\#CIF 2.0` brought my attention to pages like http://www.oqmd.org/materials/export/conventional/cif/4149656 http://www.oqmd.org/materials/export/conventional/cif/4149650 These belong to Open Quantum Materials Database (root entry http://www.oqmd.org/) filing structures with `#\#CIF 2.0` (last part of the address apparently needs to be an I7 integer), perhaps because there is a relevant page on GitHub within an electronic structure calculation multiple times starred and forked https://github.com/electronic-structure/SIRIUS/blob/master/apps/cif_input/PyCifRW/CifFile.py or pycifrw's entry into Debian's repositories. The conversion ``` obabel -icif 4149656_2.cif -oxyz -O test.xyz ``` of such a .cif (v2.0) works well enough. Checkcif seems to be prepared that such files might be presented (of course the specific example yields multiple warnings). Speculation ?seen by chance? is the file 1000001.rod on the Open Raman Database, https://solsa.crystallography.net/rod/1000001.html with an early `#\#CIF 2.0`, for that it is the sole entry identified so far with simultaneous display Raman and crystal structure preceded by this indicator. (This time not suitable for OpenBabel.) I understand you wish to focus the resources available to cif v1.1 and consider the question fully answered. (.pdb are recognized by photorec, by the way) Thank you very much. With best regards, Norwid Behrnd On Mon, 26 Jul 2021 15:49:37 +0300 Antanas Vaitkus wrote: > Dear Norwid Behrnd, > > Thank you for your question. > > On Mon, 26 Jul 2021 at 15:07, Norwid Behrnd wrote: > > > Dear developers of COD, > > > > I became aware of the specification about the syntax for cif 2.0, > > which -- if used -- requires an early comment > > ``` > > #\#CIF_2.0 > > ``` > > while Bernstein et al. remind / recommend (the not mandatory) > > comment > > ``` > > #\#CIF_1.1 > > ``` > > in files of .cif 1.1.[1] In your description of the > > COD::CIF::Parser: parser[2] both mentions focus on the syntax of > > .cif (v1.1) as a target as well as preparation for .cif (v2.0). > > > > I am glad to inform you that the COD::CIF::Parser from the cod-tools [AV-1] > package is now capable of parsing CIF_2.0 files as well. However, I am yet > to encounter a CIF 2.0 data file in the wild. > > While I might misunderstand its processing of the data, I speculate > > a file recovery program like photorec[3] might work better if these > > ASCII-files would contain either one form of this type of identifier > > while re-assigning the extension .cif instead of a mere .txt to the > > file restored. The tentative addition of `#\#CIF_1.1` to a COD .cif > > (attached) retained the file's content fully accessible to e.g., > > Mercury (2020.3), or Jmol. On the other hand, I'm unable to recall a > > recent instance where a .cif, downloaded as SI of a publication, or > > /via/ CCDC's conquest interface, explicitly contained such a label. > > > > A similar question has already been raised in our team internally [AV-2], > but has not gained a lot of traction. The change itself is indeed quite > simple, however, it would require to update all COD CIF files as well > as the related data curation and depositions pipelines. At that time it > was not deemed a priority since CIF_1.1 files seem to function well > without the explicit format comment. Having a few real-world examples > of where the comment actually proves useful would help move things > along in this regard. > > As for the examples that you have already provided: > - photorec: the crystallographic CIF file is quite obscure to most people, > so I would be very surprised if 'photorec' already had the heuristics to > recognise CIF files as such. Nevertheless, the developers may be open > to including such enhancements in the future. > - jmol: as far as I know jmol determines the format by actually parsing > the file so the file extension (cif, txt, etc.) should not really make a > difference. > - Mercury (2020.3): I am unsure how Mercury process files, but I image > it should still recognise CIF files with the .txt extension as CIF files > regardless of the presence of the "#\#CIF_1.1". > > Additional examples would indeed be useful. > > What is your perspective on adding `#\#CIF_1.1` to the .cif? > > > > In general, we are not opposed to this idea, however, any large-scale > modifications to the COD data should be backed up by a specific need > (i.e. ensuring data quality, adherence to the FAIR principles, etc.). > > > > [1] https://scripts.iucr.org/cgi-bin/paper?aj5269 > > [2] https://journals.iucr.org/j/issues/2016/01/00/po5052/index.html > > [3] https://www.cgsecurity.org/wiki/PhotoRec#How_PhotoRec_works > > > > > Sincerely, > Antanas Vaitkus > > [AV-1] https://github.com/cod-developers/cod-tools > [AV-2] https://projects.ibt.lt/repositories/issues/100 > > > > -- > > This message has been scanned for viruses and > > dangerous content by MailScanner, and is > > believed to be clean. > > > > Cod-bugs mailing list > > Cod-bugs at lists.crystallography.net > > http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs > > > > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename=4149656_2.cif I1wjQ0lGXzIuMAoKIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMj IyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMKIyAgICAgICAgICAgICAgIENyeXN0YWxsb2dy YXBoaWMgSW5mb3JtYXRpb24gRm9ybWF0IGZpbGUKIyAgICAgICAgICAgICAgIFByb2R1Y2VkIGJ5 IFB5Q2lmUlcgbW9kdWxlCiMKIyAgVGhpcyBpcyBhIENJRiBmaWxlLiAgQ0lGIGhhcyBiZWVuIGFk b3B0ZWQgYnkgdGhlIEludGVybmF0aW9uYWwKIyAgVW5pb24gb2YgQ3J5c3RhbGxvZ3JhcGh5IGFz IHRoZSBzdGFuZGFyZCBmb3IgZGF0YSBhcmNoaXZpbmcgYW5kCiMgIHRyYW5zbWlzc2lvbi4KIwoj ICBGb3IgaW5mb3JtYXRpb24gb24gdGhpcyBmaWxlIGZvcm1hdCwgZm9sbG93IHRoZSBDSUYgbGlu a3MgYXQKIyAgaHR0cDovL3d3dy5pdWNyLm9yZwojIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMj IyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIyMjIwoKZGF0YV9zdHJ1 Y3R1cmVfMAoKX2NoZW1pY2FsX2Zvcm11bGFfc3VtIFtQICByICAxICBSICB1ICAxXQpfY2VsbF9s ZW5ndGhfYSAgICAgICAgICAgICAgICAgICAgICAgICAgMy41NDk0MjYKX2NlbGxfbGVuZ3RoX2Ig ICAgICAgICAgICAgICAgICAgICAgICAgIDMuNTQ5NDI2Cl9jZWxsX2xlbmd0aF9jICAgICAgICAg ICAgICAgICAgICAgICAgICA0LjI1OTk5NgpfY2VsbF9hbmdsZV9hbHBoYSAgICAgICAgICAgICAg ICAgICAgICAgOTAuMDAwMDAwCl9jZWxsX2FuZ2xlX2JldGEgICAgICAgICAgICAgICAgICAgICAg ICA5MC4wMDAwMDAKX2NlbGxfYW5nbGVfZ2FtbWEgICAgICAgICAgICAgICAgICAgICAgIDEyMC4w MDAwMDAKX2NlbGxfdm9sdW1lICAgICAgICAgICAgICAgICAgICAgICAgICAgIDQ2LjQ3ODkxOApf c3ltbWV0cnlfc3BhY2VfZ3JvdXBfbmFtZV9ILU0gICAgICAgICAgUC02bTIKX3N5bW1ldHJ5X0lu dF9UYWJsZXNfbnVtYmVyICAgICAgICAgICAgIDE4Nwpsb29wXwogIF9zeW1tZXRyeV9lcXVpdl9w b3Nfc2l0ZV9pZAogIF9zeW1tZXRyeV9lcXVpdl9wb3NfYXNfeHl6CiAgICAgICAgIDEgICAgICAg ICAnK3gsK3ksK3onICAgICAgICAgIAogICAgICAgICAyICAgICAgICAgJy14K3krMCwteCwteicg ICAgICAKICAgICAgICAgMyAgICAgICAgICcteS0wLCt4LXktMCwreicgICAgCiAgICAgICAgIDQg ICAgICAgICAnK3gsK3ksLXonICAgICAgICAgIAogICAgICAgICA1ICAgICAgICAgJy14K3krMCwt eCwreicgICAgICAKICAgICAgICAgNiAgICAgICAgICcteS0wLCt4LXktMCwteicgICAgCiAgICAg ICAgIDcgICAgICAgICAnLXksLXgsLXonICAgICAgICAgIAogICAgICAgICA4ICAgICAgICAgJyt4 LTAsK3gteS0wLCt6JyAgICAKICAgICAgICAgOSAgICAgICAgICcteCt5KzAsK3ksLXonICAgICAg CiAgICAgICAgIDEwICAgICAgICAnLXksLXgsK3onICAgICAgICAgIAogICAgICAgICAxMSAgICAg ICAgJyt4LTAsK3gteS0wLC16JyAgICAKICAgICAgICAgMTIgICAgICAgICcteCt5KzAsK3ksK3on IApsb29wXwogIF9hdG9tX3NpdGVfbGFiZWwKICBfYXRvbV9zaXRlX3R5cGVfc3ltYm9sCiAgX2F0 b21fc2l0ZV9mcmFjdF94CiAgX2F0b21fc2l0ZV9mcmFjdF95CiAgX2F0b21fc2l0ZV9mcmFjdF96 CiAgX2F0b21fc2l0ZV9XeWNrb2ZmX3N5bWJvbAogIF9hdG9tX3NpdGVfb2NjdXBhbmN5CiAgICAg ICAgIFByMCAgICAgICBQciswICAgICAgMC42NjY2NjcgIDAuMzMzMzMzICAwLjUwMDAwMCAgZiAg ICAgICAgIDEuMDAwMDAwICAKICAgICAgICAgUnUxICAgICAgIFJ1KzAgICAgICAwLjMzMzMzMyAg MC42NjY2NjcgIDAuMDAwMDAwICBjICAgICAgICAgMS4wMDAwMDAgIAogICAgICAgICBSdTEgICAg ICAgUnUrMCAgICAgIDAuMzMzMzMzICAwLjY2NjY2NyAgMS4wMDAwMDAgIGMgICAgICAgICAxLjAw MDAwMCAKbG9vcF8KICBfYXRvbV90eXBlX3N5bWJvbAogIF9hdG9tX3R5cGVfb3hpZGF0aW9uX251 bWJlcgogICAgICAgICBQciAgICAgICAgMCAgICAgICAgIAogICAgICAgICBSdSAgICAgICAgMCA= -------------- next part -------------- A non-text attachment was scrubbed... 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