From donald.lindsley at stonybrook.edu Wed Jan 24 17:50:58 2018 From: donald.lindsley at stonybrook.edu (Donald Lindsley) Date: Wed, 24 Jan 2018 10:50:58 -0500 Subject: [Cod-bugs] COD data taken at ambient conditions? Message-ID: Hello- Is there a way to sort the COD to retrieve only data obtained at ambient conditions? Thank you, Donald Lindsley Distinguished Professor Emeritus Department of Geosciences Stony Brook University? -------------- next part -------------- An HTML attachment was scrubbed... URL: From antanas.vaitkus90 at gmail.com Thu Jan 25 10:34:00 2018 From: antanas.vaitkus90 at gmail.com (Antanas Vaitkus) Date: Thu, 25 Jan 2018 10:34:00 +0200 Subject: [Cod-bugs] Fwd: COD data taken at ambient conditions? In-Reply-To: References: Message-ID: ---------- Forwarded message ---------- From: Antanas Vaitkus Date: 2018-01-25 10:33 GMT+02:00 Subject: Re: [Cod-bugs] COD data taken at ambient conditions? To: Donald Lindsley Dear Professor Lindsley, thank You for taking interest in using the COD. The COD web search interface currently does not implement search by temperature and pressure, but an SQL query can be issued directly to the MySQL database. A description of how such queries can be constructed, executed and the structures of interest acquired can be found here: http://wiki.crystallography.net/howtoquerycod/ I think that in Your case a query of following form should suffice: SELECT file FROM data WHERE ( diffrtemp is NULL OR ( diffrtemp > 293 AND diffrtemp < 298 ) ) AND ( diffrpressure is NULL OR ( diffrpressure > 100 AND diffrpressure < 102 ) ) This query returns the IDs of all of the structures that have the measurement temperature in the range of [293; 298] Kelvins and the pressure in the range of [100; 102] kPa. It also returns all of the structures for which the temperature and pressure are not explicitly specified (which sometimes (but not always) means that the experiment was conducted at ambient conditions). Will this approach be sufficient for Your needs? Sincerely, Antanas Vaitkus 2018-01-24 17:50 GMT+02:00 Donald Lindsley : > Hello- > > Is there a way to sort the COD to retrieve only data obtained at ambient > conditions? > > Thank you, > > Donald Lindsley > Distinguished Professor Emeritus > Department of Geosciences > Stony Brook University? > > _______________________________________________ > Cod-bugs mailing list > Cod-bugs at lists.crystallography.net > http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs > > -- Antanas Vaitkus, PhD student at Vilnius University Institute of Biotechnology, room V325, Saul?tekio al. 7, LT-10257 Vilnius, Lithuania -- Antanas Vaitkus, PhD student at Vilnius University Institute of Biotechnology, room V325, Saul?tekio al. 7, LT-10257 Vilnius, Lithuania -------------- next part -------------- An HTML attachment was scrubbed... URL: From pjuhas at bnl.gov Sat Jan 27 00:59:50 2018 From: pjuhas at bnl.gov (Pavol Juhas) Date: Fri, 26 Jan 2018 17:59:50 -0500 Subject: [Cod-bugs] COD - setting up mysql database for a local COD copy Message-ID: Dear Saulius, I hope all is well, we met a while ago at a software demo session at the IUCr meeting in Montreal. I am trying to setup a copy of the COD database on my iMac desktop with a local mysql server. I have downloaded the CIF files from the cod-cifs-mysql.tgz tarball and then updated them with the rsync command as described at http://wiki.crystallography.net/howtoobtaincod. The files seem to include a database dump in mysql/data.txt file, but I am a bit at loss how to use it to run a mysql server instance. I was not able to find instructions at the COD wiki or within the COD file tree. Would you have any pointers on how to setup a duplicate mysql server instance for a COD database? My apologies if I missed such instructions within the COD webpage or wiki. Thank you very much, Pavol -- Dr. Pavol Juhas Computational Science Initiative Brookhaven National Laboratory P.O. Box 5000 Upton, NY 11973-5000 tel: +1-631-344-3594 fax: +1-631-344-2739