As a longtime user few comments. I have also started with writing scripts and have seen a couple of changes in ccp4. Each time I briefly think "do I have to learn another script, gui, ...?" but I get used to it and appreciate it, once I can see the new rationale. Some older procedure are still useful, though. For one, I simply know how they work and how to read the output, for another not every option is continued in the follow up format. Do I wish ccp4 to write a gui for every old program. Certainly not. The question is probably not, would this be a nice feature to have, but, where do the programmers spend their time best. If something is really missing, the discussion in the bulletin board is length enough for the staff to listen and react. Overall, great thanks to the developers for their job, even if (or is it because?) most changes have not been discussed in prior.
I wouldn't applaud without having a request, I think a doable one. Please keep the old programs (pdbset, coordconv and co in the bin directory) and the corresponding manuals (http://www.ccp4.ac.uk/html/INDEX.html, the fact, that it says CCP4 v7.0 Program Documentation made me fear, that it will go away with v7.1 and later) as is, even without further development. Old users will have their scripts for specific purposes, new users won't bother to learn that, anyway. Greetings Gottfried On Tuesday, 07-07-2020 at 21:12 Eleanor Dodson wrote: I really didnt mean to start this discussion - actually you did, Lau! I am so grateful to the modern developers who have provided GUIs to guide our work, and now semi-automated pipelines which mean structures can be solved routinely and quickly.. Certainly it is easy enough to bypass fft to generate a map, and COOT has many many more facilities than the tools I quoted.. But there are some common sense oversights in all software, and it is often easier to find an outdated procedure to get round the difficulties than to influence the developers to alter their code. One example is software which put solutions for heavy atoms, or molecular replacement distant from the origin . Crystallographically this is irrelevant but it can lead to problems in visualisation or building assemblies.. Enough - Eleanor Cheers anyway On Tue, 7 Jul 2020 at 19:36, Dominika Borek wrote: I remember when I started using ccp4 programs, that frustration of writing scripts to run programs, and a relief when the first version of the GUI became available. I have to say that there is a joy in knowing that students in 2020 will have to also write scripts to run unsupported programs (who would guess that fft will be the one of those?). Does CCP4online provide an access to all these programs? I was hesitant to switch, but it might be the push I needed. What about discussing these "not taken lightly" decisions on this forum with, you know, users... Asking couple thousands people with combined expertise of a few thousands of "X-ray crystallography" years, should provide deeper insight into needs of community, than asking programmers around. D. On 2020-07-07 12:17 PM, Eleanor Dodson wrote: I dont expect anyone to install these in the interface, and indeed if COOT told you the symmetry operators in a comprehensive way the distang style searches would be almost redundant .. But sometimes it helps to have textual information.. clearer andeasier to record than graphical messages.. E On Tue, 7 Jul 2020 at 17:42, Christian Roth wrote: I understand that one is used to the programs one is familiar with and Eleanor especially is very fond of these things, but there are several things which can be done for example in Coot (symmetry coordinates etc) . It is just another way to do it. I had the chance and pleasure to work for a while with the programmers of some of these programs in one building and such decisions are not taken lightly. But one cannot support all programs and write for every program interfaces or even keep two interfaces alive. There are just not enough people and money to do that. Also most scientific programmers don't get paid to keep the things just running. Would it be better to have also programmers to keep legacy up to date and write and update GUI's, maybe? But again someone needs to pay for that. Just my 2 cents. Cheers Christian On Tue, Jul 7, 2020 at 6:30 PM Oganesyan, Vaheh wrote: ... and how all these changes being justified? From: CCP4 bulletin board On Behalf Of Eleanor Dodson Sent: Tuesday, July 7, 2020 12:25 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Accessing full list of programs in CCP4I2 Yes - there are things I use all the time which are not part of the CCP4I2 list pdbset to generate symmetry equivalents or find the centre of mass etc etc coordconv to turn orthogonal coordinates to fractional - after all we are crystallographers and need to relate models to unit cells.. distang to do a quick check on crystal contacts.. nd there must be more.. Eleanor On Tue, 7 Jul 2020 at 17:16, Palm, Gottfried wrote: For occasions like Laus, it would be useful to further on have access to the CCP4 v7.0 Program Documentation, even if the programs are not updated as Christian explained. I was for instance looking for translating coordinates as in pdbset, but couldn't find a replacement in the ccp4i2 gui. Greetings Gottfried On Tuesday, 07-07-2020 at 18:00 Lau Kelvin wrote: Ah I see! Great I can run it that way And yes, Eleanor, after I realized that list was gone, I was panicking that there are some random things I used to do with those programs would no longer be possible. Good to know that the command line versions are still there in the 7.1 distro. Best, Kelvin -- Kelvin Lau https://people.epfl.ch/kelvin.lau Protein production and structure core facility - PTPSP EPFL SV PTECH PTPSP AI 2146 (Bâtiment AI) Station 19 CH-1015 Lausanne Switzerland Email: kelvin....@epfl.ch [1] Phone: +41 21 69 30267 [2] If unreachable: +41 21 69 34494 [2] On 07.07.20, 15:51, "CCP4 bulletin board on behalf of Christian Roth" wrote: ....yes Eleanor is right. command line still works.:-) fft is also in 7.1 distribution. On Tue, Jul 7, 2020 at 3:43 PM Eleanor Dodson wrote: Oh Lau - how I miss that list! But if you just run fft online it is still distributed..wombat:Downloads eleanor$ fft hklin .... mapout .... LABIN FP= and so on.. On Tue, 7 Jul 2020 at 14:22, Christian Roth wrote: Hi Kelvin, well fft as single program is kind of not longer supported as is not ccp4i. In i2 internally, as well in communication with mg or coot, everything is done using map coefficients. Their are two options: First via i2: Use the unusual map coefficients Task and choose not to compare maps, but to generate the map coefficients plus a map (button is in Advanced tab) the standard grid parameters can be changed, but are actually optimized already. Second just save the map out of Coot (Export map) To avoid redundancy, the old fft task was discontinued. i2 works with coefficients, which generates smaller files and Coot provides all the functions to generate the map and is its own gui. Hope that explains a bit why things are how they are now. Cheers Christian On Tue, Jul 7, 2020 at 1:56 PM Lau Kelvin wrote: Hi Christian, I was in particular looking for the fft program (I couldn't find that using the method you described) just to convert an mtz into a .map. Before in version 7.0 I could just browse all programs, now it seems like I cannot do that (other than using the filter, and some seem to be missing) At the end I just used mtz2map in phenix. -- Kelvin Lau https://people.epfl.ch/kelvin.lau Protein production and structure core facility - PTPSP EPFL SV PTECH PTPSP AI 2146 (Bâtiment AI) Station 19 CH-1015 Lausanne Switzerland Email: kelvin....@epfl.ch [1] Phone: +41 21 69 30267 [2] If unreachable: +41 21 69 34494 [2] On 06.07.20, 13:34, "Christian Roth" wrote: Hi Kelvin, not quite sure if I understand you correctly, but if you press the Task Manager button you get on the right sight a list of topics (import data, Molecular Replacemnt etc.) each point can be open up like a file tree to see all programs or pipelines available. You can search with the search field (Filter) on top for specific program names. Does that help? Cheers Christian On Mon, Jul 6, 2020 at 1:15 PM Lau Kelvin wrote: Hello, I am looking for a way to find the list of programs accessible using the new 7.1 CCP4I2 interface? Is this still possible or do I have to revert back to version 7.0? Best regards, Kelvin -- Kelvin Lau https://people.epfl.ch/kelvin.lau Protein production and structure core facility - PTPSP EPFL SV PTECH PTPSP AI 2146 (Bâtiment AI) Station 19 CH-1015 Lausanne Switzerland Email: kelvin....@epfl.ch [1] Phone: +41 21 69 30267 [2] If unreachable: +41 21 69 34494 [2] ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 -- Dominika Borek, Ph.D. *** UT Southwestern Medical Center 5323 Harry Hines Blvd. *** Dallas, TX 75390-8816 214-645-9577 (phone) *** 214-645-6353 (fax) ------------------------- To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 Links: ------ [1] mailto:kelvin....@epfl.ch [2] tel:+41%2021%2069%C2%A030267 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
