Thanks for this. I have recently updated the CCP4-supplied dictionary to include standard mmCIF, exchange dictionary, plus extra CCP4 items. This will be in the next release. I was about to update cif2mtz to recognise these extra columns. Will look at what you have done, may save me a job.
cif2mtz is based on the ccif library, which complains if you try to load a cif file which contains a non-dictionary item. I'm sure in the past I tried to find a way round this, and failed. >From the user point of view, the mmcif file is ascii and you can hand-edit the >column item names. This is the get-out method if cif2mtz fails. Edit the item >name to something that is recognised. Cheers Martyn -- *********************************************************************** * * * Dr. Martyn Winn * * * * STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K. * * Tel: +44 1925 603455 E-mail: [email protected] * * Fax: +44 1925 603634 Skype name: martyn.winn * * URL: http://www.ccp4.ac.uk/martyn/ * *********************************************************************** > -----Original Message----- > From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of > Oliver Smart > Sent: 21 December 2011 14:40 > To: ccp4bb > Subject: [ccp4bb] How to patch CCP4 cif2mtz so it can handle PDB > entries with Map Coefficients > > Some recently released PDB entries (for instance 3u57) have structure > factor files that contain map coefficients. We think this is a really > good > idea because it means that final maps as interpreted by the > crystallographer will then be archived and available. > > But there is a problem converting such files to mtz with the current > cif2mtz program; indeed we raised this on the bb in September: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=CCP4BB;6be4044e.1109 > > To get around this we produced a quick-fix patch for cif2mtz that is > available at: > > http://www.globalphasing.com/buster/wiki/index.cgi?CCP4cif2mtzPatchToHa > ndleMapCoefficients > > > Regards, > > Oliver > > | Dr Oliver Smart | > | Global Phasing Ltd., Cambridge UK | > | http://www.globalphasing.com/people/osmart/ |
