Hi, The 'xyz' branch has now been created (http://svn.gna.org/viewcvs/relax/branches/).
Regards, Edward On 30 May 2011 15:05, Edward d'Auvergne <[email protected]> wrote: > Hi, > > Sorry, I just checked and I have already deleted the J-coupling branch > (https://mail.gna.org/public/relax-commits/2010-02/msg00153.html). > This was also set up as a task (http://gna.org/task/?6328), which I > have just closed. Han's branch was first announced at > https://mail.gna.org/public/relax-devel/2008-11/msg00024.html. > > The reading of XYZ files is something Han and I have discussed > extensively before as something that would be extremely useful for the > small molecule crowd, so that they don't have to convert their files > to the ugly protein specific PDB format first. I have already > discussed in person with her how we should implement this, but the > details might be a bit blurry as it was a while ago. I'll first > create a private branch called xyz, which can be checked out by > typing: > > $ svn co http://svn.gna.org/svn/relax/branches/xyz > > The first step would be to add an XYZ sample file, truncated to only a > few lines, to the test suite shared data directories. Then a system > test for reading the data would need to be added. Once this is > complete, then the functional code can be implemented step by step. I > would recommend creating the structure.read_xyz() user function. The > front end code in the 'prompt' directory can be duplicated from the > structure.read_pdb(). Implementing the back end will be a little more > complex and will require a little planning and discussion, once that > step is reached. > > Cheers, > > Edward > > > > On 30 May 2011 13:26, Han Sun <[email protected]> wrote: >> Hi, >> My name is Han Sun and I am working now at the MPI in Göttingen. Edward and >> I have worked last two years on the N-state model part of relax for the >> stereochemistry analysis. There is one paper from this year discussing about >> our work (http://dx.doi.org/10.1002/chem.201002520). Now I would like to add >> a new branch to read the xyz file into relax. Since not every chemist is >> familiar with the pdb-file, I think this function will be very useful for >> them. >> Another thing is that we have asked for adding a new brunch for the >> dynamically averaged J-coupling analysis two years ago. Unfortunately, due >> to several reasons this analysis was never developed. I think this branch >> can now be deleted. >> Best regards, >> Han >> _______________________________________________ >> relax (http://nmr-relax.com) >> >> This is the relax-devel mailing list >> [email protected] >> >> To unsubscribe from this list, get a password >> reminder, or change your subscription options, >> visit the list information page at >> https://mail.gna.org/listinfo/relax-devel >> >> > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
