Hi, This will require a bit of debugging. Would you be able to attach the XYZ file to the task (https://gna.org/task/?7404), say where I should add it to relax, and include the output of:
$ svn diff > patch This patch will allow me to see your changes, and I should be able to help debug. Cheers, Edward On 9 June 2011 13:24, Han Sun <[email protected]> wrote: > Hi Eddy, > > I am following your instruction below. I failed in the point with $ relax -s > Structure.test_[han]. I generated a function called > test_read_xyz_internal1() and I have just modified the file name and the > directory path. But then if I run the command $ relax -s > Structure.test_test_read_xyz_internal1, it shows the error message 'the > script file does not exist'. > > Han > > On Jun 6, 2011, at 10:21 AM, Edward d'Auvergne wrote: > >> Hi Han, >> >> I have now created a task for adding the XYZ structure file reading >> support to relax (https://gna.org/task/index.php?7404). To start to >> implement this, I would suggest the following small steps: >> >> - First you already have a Gna! account (https://gna.org/users/han87), >> so creating this can be skipped. >> >> - Check out a fresh copy of the xyz branch of relax "svn co >> http://svn.gna.org/svn/relax/branches/xyz";, or update an already >> checked out copy "svn up". >> >> - Find an XYZ file of a small organic molecule and attach it to the >> task. This is for the system test, to check that the data is >> correctly read. It should be relatively small so that the system test >> is quick, but complex enough to be a good test. Also tell me which >> directory it should be located in, and if I need to create directories >> in 'test_suite/shared_data' for it. >> >> - Create the system test by duplicating the code of >> 'test_read_pdb_internal1()' in the file >> 'test_suite/system_tests/structure.py'. Remember to keep the methods >> alphabetically ordered. Modify the code for the organic molecule. >> >> - Then run the test with: >> $ relax -s Structure.test_[han] >> replacing [han] with the name of the test. >> >> - Once the test is running (but it should be failing), then type: >> $ svn diff > diff >> and attach the diff file to the task. >> >> This would be a good start, and is how one should code. Once the >> system test passes, we will know that the XYZ reading is complete. If >> you have any questions, please don't hesitate to ask. >> >> Cheers, >> >> Edward > > _______________________________________________ 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
