Re: new GSAS for Mac
Dear all, All the changes to help download GSAS for Mac OSX 10.4 Intel have been implemented at CCP14. Please be aware that CCP14 also mirrors all of Brian Toby's EXPGUI+GSAS software contained at NIST. Should hopefully find all that is necessary from: http://www.ccp14.ac.uk/solution/gsas/ Regards William Bisson Quoting Von Dreele, Robert B. [EMAIL PROTECTED]: Hi All, After some thrashing around and getting used to the unique Apple approach to computers, I now have made a MacOSX version of GSAS. This supercedes the one prepared by Brian Toby and is identical to the Windows/Linux versions released about a month ago (June 12). It was compiled with g77 and thus should be very similar to that on the other machines. I do note that the various operating systems g77 do not round in exactly the same way so there will be very small differences between identical runs on each. See the specific notes from gsasnews.txt on this below. Please note that this is a beta test version. It did pass all my tests but one never knows Please let me know of any oddities you may find. Best, Bob Von Dreele 1. A new GSAS kit is now available at the CCP14 web site. It is for the MacOS10.4 on Intel operating system. This differs from the one currently at ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/OSX_gsas+expgui_Intel_2007Jan15.d mg provided by Brian Toby. This one is built using a version of the g77 Fortran compiler that closely matched that used for Windows Linux. Your Mac must be runnig OS10.4 (not 10.3 or earlier) and have the X11 optional package installed. Because the setup on a Mac is complicated by the changes Apple has made to the BSD Unix operating system, I suggest you download install Brian Toby's version first and then download install the new one from CCP14 on top of it thus replacing the GSAS executables, etc. with the new ones. One should consider this to be much more of a beta test version of GSAS as there may be undetected errors because of the newness of the platform for GSAS.
WikiCCP14
Dear all, I have created a wiki site for CCP14. The primary purpose is to provide tutorials, examples and installation instructions for crystallographic software. The secondary purpose is to include other help topics and discussions connected with crystallography, encompassing experimental techniques through to analysis. It is is very much in its infancy and so please feel free to add any contribution. I unfortunately can not spare the time to build it up, therefore I will be very grateful to you all for any contribution. I do hope it can become a worthwhile resource. The link is http://www.ccp14.ac.uk/ccp/wikiccp14/ As it is in its early stages please let me know of any problems, issues or anything that needs to be amended. Kind regards William Bisson
GSAS instrument file Philips PW1820
Dear all, Does anyone have to hand a GSAS instrument file for a Philips PW1820 diffractometer? Thanks William Bisson
Re: Removal of redundant/symmetry equivalent reflections
Can also merge using Shelx-97 and PLATON, which is free for academic use. Xprep is a Bruker piece of software and I believe you still have to pay for that? Wrong forum I know, but on a single crystal note it is sometimes best to merge later, prior to structure solution, ie use Shelx to both merge and solve rather than the program used for intensity extraction and absorption correction which then merges. Collect data in P1 and extract and make necessary corrections for P1 and allow Xprep and Shelx to do most of the remaining work. Regards William Quoting Yaroslav Filinchuk, SNBL at ESRF [EMAIL PROTECTED]: You can merge the equivalents using Xprep. ===8==Original message text=== Dear All Does anyone know a program for removing redundant and/or symmetry-equivalent reflections from single crystal datasets (typically hkl-files: h k l intensity)? Such data is necessary for the program Superflip, that does not accept duplicated reflections. Thank you for your help. Kind regards Franz Werner -- Feel free - 10 GB Mailbox, 100 FreeSMS/Monat ... Jetzt GMX TopMail testen: http://www.gmx.net/de/go/topmail ===8===End of original message text===
Re: Calculation of powder peaks from CIF files?
Dear all, Mercury does a good job of generating powder patterns from CIF files. http://www.ccdc.cam.ac.uk/products/mercury/ Regards William Bisson Quoting Alan Hewat [EMAIL PROTECTED]: What computer programs are freely available for basic calculations of powder peaks (d,I) from CIF files. I have used a script to loop lazy PulverIx, but there is probably a better/faster way of doing this now. I just want to produce the first 20 pairs of d-spacings and intensities, as fast as possible but nothing fancy :-) Alan. _ Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48 +33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/ _
CCP14 administration (www.ccp14.ac.uk)
Dear all, Please be aware that the administrator for CCP14 is William Bisson; email [EMAIL PROTECTED] Any questions, concerns or helpful feedback please respond to myself. Kind regards William Bisson I will be grateful if this message could be forwarded onto other mailing lists whose subscribers use CCP14.
CCP14 server has moved
Dear all, The CCP14 server has moved. The redirection of the web address should happen in the next 24 hours. Please let me know of any difficulties - accessing your own user area, ftp and broken links. Kind regards William Bisson
Multiple Email addresses
Dear Alan or administrator, Is it possible to have two or more email addresses associated with one user name? I subscribed with the email address I use the most. However, circumstances have changed and depending upon where I am if I want to use a particular server to email out, the message has to originate from an email address with the same domain as the outgoing server? It is still coming from an academic institution. Regards William Bisson
GSAS: Linux install
Dear all, I can't unpack GSAS using the command line. It states something along the lines of the file not being the correct format? I am using SUSE 10.0 x86_64 and if I use Ark that comes with SUSE it unpacks no problems - I think. When I run the script all I get is the command line - is there a GUI front? I can not find the ./cshrc file either? Is that particular to Red Hat or am I missing something? Is there an uptodate binary or rpm version at all and 64 bit? Kind regards William Bisson
