This is actually very true, I simply want to support/enforce Liz's statement by adding that ccp4i indeed provides for both ends: from elementary scripts, useful for experts, to a rather large-scale automated processing where low-level details are not on the front page, which is more useful for a general user. By far, not every piece of software offer such range of granularity :)
Eugene On 17 Feb 2012, at 12:38, Liz Potterton wrote: > Hello Teresa, > > I need to disagree with Graeme over the idea that ccp4i 'hides' what is > happening. If you care to you can see all the gorey details of command > files, log files etc.. You can run the programs one step at a time and with > various modes with ccp4i and iMosflm and learn something of what is going on > at each stage but the gui layer at least gives you a much quicker > user-friendly way to control them rather than going back to prehistoric > scripts. > On the other hand pipelines such as xia2 will usually do the job and save you > much time. > > Liz > > On 17 Feb 2012, at 12:09, Graeme Winter wrote: > >> Dear Theresa, >> >> My answer would be - it depends. >> >> If you are in the business of learning crystallography, then I would >> absolutely suggest you start from doing everything by hand. Indeed, if >> you really want to get "stuck in" I would suggest starting with the >> programs you need (mosflm, scala, truncate etc) and scripts so you can >> get a proper idea what the programs are doing. There is of course >> CCP4i, but this can "hide" some of the details which may be >> instructive to know about. >> >> If however you're in the business of getting on with biological >> research, well I would say that automated tools (be they for data >> reduction or phasing / model building) are exceedingly useful. >> >> If you can find the time, I would always encourage people to do things >> with automation and by hand, to allow comparison of the results. If >> nothing else this may give you confidence in the automation software. >> >> Best wishes, >> >> Graeme >> >> On 17 February 2012 11:31, Theresa H. Hsu <theresah...@live.com> wrote: >>> Dear crystallographers >>> >>> I would like to get some opinion. For someone beginning to learn basic >>> crystallography including indexing, scaling ..., should I start with >>> automated tool like Xia2? Or is manual method for each step better for >>> learning? >>> >>> Thank you. >>> >>> Theresa
