Dear Tommi, if you only need to consider translations, and not other symmetry operations, you can use moleman2, convert coordinates to fractional ones and add or substract the integer that brings the centre of mass closest to 0.
In case you want to take the symmetry operations into account, you would have to check for each operator, which one brings the centre of mass closest to 0. This could most likely be scripted with moleman2. Best, Tim On Thursday, December 14, 2017 8:39:48 AM CET Kajander, Tommi A wrote: > Dear Paul, > > > Yes thank you. This was the best answer i think. Someone else already also > suggested that also. Coot is very handy indeed. > > > (Would still be curious of knowing how to find the "closest to origin" copy > otherwise - but this solves my problem) > > > Thanks to all who responded. > > > Cheers, > > Tommi > > ________________________________ > From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Paul Emsley > <pems...@mrc-lmb.cam.ac.uk> Sent: Thursday, December 14, 2017 3:25:19 AM > To: CCP4BB@JISCMAIL.AC.UK > Subject: Re: [ccp4bb] coordinate transformation > > On 13/12/2017 13:50, Kajander, Tommi A wrote: > > Hello, > > > > If someone could point this out would be very helpful... Wasnt there a > > simple script somewhere that would transfer coordinates close to origin - > > if they for some reason are not? Just cant find anything right away. > At the risk of not answering the question because it's not a simple script, > my I recommend Coot? > > File -> Open -> yourcoords.cif > Draw -> Cell & Symm -> Master Switch -> Yes > Show Unit Cells -> Yes > OK > Drag the View to the Origin # it's marked with an "O" > Middle-mouse click on an Symmetry-related Atom # that's close to the origin > Extensions -> Modelling -> Symm Shift Reference Chain Here -- -- Paul Scherrer Institut Tim Gruene - persoenlich - OFLC/104 CH-5232 Villigen PSI phone: +41 (0)56 310 5297 GPG Key ID = A46BEE1A
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