I’ve been doing crystallography now for well quite a few years and in that time things have changed a lot. Actually that is a lie some things have changed a lot others less so and some have gone backwards. Which I guess by definition means that they have changed.
Ok, so when I started out in the world of crystallography I was allowed, trained, authorised and all things required to use the Enraf-Nonius MACH3 diffractometer. It had angles and red and green lights and a PC controlling it. The PC was, I kid you not, a 386 processor in I think an Olivetii box? It had a monitor but ran nothing other than the console. If your data collection exceeded the size of the floppy disk drive you had to pkzip it up over more than one disk and to make things fun if you ran out of hard disk space well then things would stop. All in all it was great fun - NO GUI and using commands like 7600 and 5200 altered the line output being displayed. In fact if you left the peak profile output on - normally only used whilst you were hunting for your 20 reflections for indexing then you would run out of disk space!
So the data came off that old PC went across to my Windows PC (sorry, I was young and stupid) and from there were read into a great little program called WinGX. We used WinGX to get the reflections out of the CAD4 format and into a standard HKL, also to make the INS and do absorption corrections etc. We would then move to XPMA - this was a the free open source XP looking package for doing your refinement. It read in the INS/RES did things and you saved out your RES as an INS. Great fun again, until the author sadly died (Dr Laszlo Zsolnai - I think his name was). So that software package stopped being updated this had the odd effect of allowing it to crash most modern windows PCs. This was mainly because it ran in a full screen dos window and I guess Microscoft sort of wanted people to stop doing that?
So that was pretty much my life. I had Win98, XPMA and work went on solving and refining in DOS, using XPMA in dos and then occasionally using the other GUI things in WinGX. Saying that I did use Ortep or more correctly OrtepIII a lot in those days as well. Fortunately the whole PC death thing came at a time that I was leaving Uni with my PhD and I thought not to worry I can move on with my life. That didn’t happen. I took at job at the SRS and found myself back in the world of crystallography. This time at a site with money and Bruker software and with that XP, XPREP and XSHELL. I can tell you now that I hated all of it. I mean I had being using DOS just fine for many years, but come on the whole WinGX thing was just brilliant (other than the refinement bit which was a dog) and XSHELL in my mind was no better than XPMA but I could not use XPMA anymore and then well XP was worse. So I needed something new. I was struggling along with the WinGX interface for things but really what was going to happen? I started to write my own pack using Python. It was to be based on PyMol or Coot. But well they really did not understand INS files if they did they made the q-peaks disappear so that made things very very hard to use. I could get by with a text editor, ortep and shelxl it was all very doable but rather slow and annoying. Then I was introduced to X-seed by Len Barbour. I just love that name - Len, no I mean Barbour it reminds me of elephants and coats? Yes I thought this is nice and I used it for a while. I still needed ortep because I hated the thermal ellipsoid display in X-seed and when I first started I had a whole list of bugs to do with Temperature limits, DISPs lines, etc, etc. But it was good and quite functional. It did keep me too far away from the files I was use to working with but well it did the job and it was better than, XP, XSHELL, and the thing in WinGX.
Quite by chance there was a BCA meeting. Now I must stress that although the BCA spring meetings often feel like they have happened by chance (that is a dig at the organisation of said meetings) it was more a chance meeting, or more correctly attendance at a lecture where I met Olex2. It was sort of Love at First Sight if you wish. Sadly at this point I think my career was rapidly approaching the end of a long and rather enjoyable era.
Ok, so where was I? Yes I remember XPMA. No this is where I was intending to take this tail. So XPMA it is great has lots of great stuff in it and well it is erm GREAT. BUT it is like a step back from WinGX GUI and well the people who make (erm, sell it would probably be more correct) it realised this and tried to make a new version inside a program called APEXII. I got a test release of it and it was XPMA in a GUI but to be honest it kept breaking, would not let me change the wavelength and well lots of very, very bad and annoying things. Odd really how now a GUI was making me less happy. It was almost full circle I guess.
On went my life. I took a break from crystallography in action to mess with Olex2 and other projects whilst at the UoB then I ended up at UoL. From there I had the great fun of using Rigaku software and the most annoying thing of all was the fact that Rigaku had NO XPREP, no actual WinGX input. It was in short a mess. Data came out the machine and then you had to use their horrible CrystalStructureEater to do anything with it. They fixed this by generating a P4p file so you could use XPREP but it just felt a bit dirty somehow.
Then XPlain or Xplain was born and from there things got a little better. Xplain being a GUI version of XPREP in a way but in a GUI so things like undo can be clicked and graphs can be plotted with real bars and stuff like that. GREAT. But at this point I had now completely left windows based computing and was exclusively Linux. In fact right now I am typing this all into my Chrome browser on my Fedora 15 laptop. Erm or something like that. But you see the irony was that I had moved into Linux for sometime and discovered that all the crystallographic software had left. The reason all those Xsomethings were running is DOS on windows was because they all originally came from UNIX or VAX machines and had been ported over to windows. What made things even more frustrating was the Rigaku data I was working with I could really, only sensibly work with using windows. This was because Rigaku integration package CrystalBlur was only compatible with windows. You could run it in a VM but not in Wine or Crossover because it uses an encryption dongle unlock key thing. Arrrrrrrrrrrrrrgh. Olex2 of course was working lovely in Linux by now, along with all the shelx based things well they came from there so they were very happy there.
So what was I to do?
Well the answer was install Xplain in wine and well yes. I could now at least do some things with Rigaku data without the need to have a VM running on my Linux laptop. Great but actually approaching the pointless - but that is another storey.
So let us see where we go from here. Yes I remember. Olex2 starts to link with Xplain in a collaborative move. It works great once the Xplain bugs are removed and people using windows are happy. BUT people using Linux are less so, because although they can use Xplain in wine and native Olex2 all the paths are erm FUCKed by the wine requirement and the commandline. And to rub salt into the already bleeding mess which becomes your forehead after head butting the PC keyboard for forty minutes is the fact that Xplain is based on CCTBX and Qt code which is all Linux compatible. In other words yes Xplain could have been made to run natively in Linux as well. Of course being a big company Rigaku as with so many will go to Windows for its software because windows is the place were its customers wants to be. Odd really then that in the past it had VAX machines as well. So the whole “time and money” equation comes into force about now where there is little emphasis on Rigaku to make Linux port of Xplain - for one person, being on and operating in the periphery of the field. I mean it would be nearly as stupid an idea of releasing an IPAD app instead of an Android app to control a diffractometer now wouldn’t it.
So I guess that is the end of this tail. Xplain is nice, but you need windows really to use it with Olex2 (for now - until I can be bothered to fix a thing to wrap it) and well if your going to work it Linux why not just use a company that has always supported Linux applications such as Bruker from day one? A company that somehow, even after buying up the competition remembered that crystallography and lots of other scientific software started in UNIX/VAX and I will take the leap Linux environments and it would be nice to keep a foothold there as well - say in case you ever want to reduce costs by completely leaving windows as a platform. Did I mention that Nonius (who was bought by Bruker) ran there data collection PC using Linux?